1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea

C19H29N3O5S — CID 27000622

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc(OCC)c1OCC
InChIInChI=1S/C19H29N3O5S/c1-4-24-15-10-13(11-16(25-5-2)17(15)26-6-3)18(23)21-22-19(28)20-12-14-8-7-9-27-14/h10-11,14H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,28)/t14-/m0/s1
InChIKeyIKGYRNQWRLNRIN-AWEZNQCLSA-N
MW411.52 g/mol
LogP2.17
Rot. Bonds9

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (PubChem CID 27000622) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
PubChem CID27000622
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc(OCC)c1OCC
InChIInChI=1S/C19H29N3O5S/c1-4-24-15-10-13(11-16(25-5-2)17(15)26-6-3)18(23)21-22-19(28)20-12-14-8-7-9-27-14/h10-11,14H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,28)/t14-/m0/s1
InChIKeyIKGYRNQWRLNRIN-AWEZNQCLSA-N
XLogP2.17
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea 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-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98396251
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
CID 1172906
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
CID 7120300
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
4-ethoxy-3-(methoxymethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 133254195
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
CID 5174587
4-ethoxy-3-(ethoxymethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 133149981

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea (CID 27000622) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is CCOc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc(OCC)c1OCC.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
The InChIKey is IKGYRNQWRLNRIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-4-24-15-10-13(11-16(25-5-2)17(15)26-6-3)18(23)21-22-19(28)20-12-14-8-7-9-27-14/h10-11,14H,4-9,12H2,1-3H3,(H,21,23)(H2,20,22,28)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea has a molecular weight of 411.52 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 27000622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).