1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea

C16H28N4O4S — CID 162885565

IUPAC1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)CCN(C)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccsc1
InChIInChI=1S/C16H28N4O4S/c1-19(2)5-6-20(3)14-12(24-13(9-21)15(14)22)8-17-16(23)18-11-4-7-25-10-11/h4,7,10,12-15,21-22H,5-6,8-9H2,1-3H3,(H2,17,18,23)/t12-,13+,14-,15-/m1/s1
InChIKeyVIXQRSQVDGMCKG-LXTVHRRPSA-N
MW372.49 g/mol
LogP-0.15
Rot. Bonds8

About 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea

1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 162885565) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea
PubChem CID162885565
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)CCN(C)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccsc1
InChIInChI=1S/C16H28N4O4S/c1-19(2)5-6-20(3)14-12(24-13(9-21)15(14)22)8-17-16(23)18-11-4-7-25-10-11/h4,7,10,12-15,21-22H,5-6,8-9H2,1-3H3,(H2,17,18,23)/t12-,13+,14-,15-/m1/s1
InChIKeyVIXQRSQVDGMCKG-LXTVHRRPSA-N
XLogP-0.15
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
CID 74577853
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 28961452
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
N-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
CID 74577842
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
CID 146118897
4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74577864
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 74578383
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride
CID 146118541
N-[2-(dimethylamino)ethyl]-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390402

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea (CID 162885565) is 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea is CN(C)CCN(C)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccsc1.
What is the InChIKey of 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea?
The InChIKey is VIXQRSQVDGMCKG-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-19(2)5-6-20(3)14-12(24-13(9-21)15(14)22)8-17-16(23)18-11-4-7-25-10-11/h4,7,10,12-15,21-22H,5-6,8-9H2,1-3H3,(H2,17,18,23)/t12-,13+,14-,15-/m1/s1.
What are the key properties of 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea?
1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 372.49 g/mol, XLogP of -0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 162885565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).