1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea

C17H20N4O2S — CID 97018071

IUPAC1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)NNC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C17H20N4O2S/c22-16(18-11-15-6-3-9-23-15)20-21-17(24)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H2,18,20,22)(H2,19,21,24)/t15-/m1/s1
InChIKeyILANVPAKWPFUCR-OAHLLOKOSA-N
MW344.44 g/mol
LogP2.52
Rot. Bonds3

About 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea

1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 97018071) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID97018071
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)NNC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C17H20N4O2S/c22-16(18-11-15-6-3-9-23-15)20-21-17(24)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H2,18,20,22)(H2,19,21,24)/t15-/m1/s1
InChIKeyILANVPAKWPFUCR-OAHLLOKOSA-N
XLogP2.52
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea 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)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 874788
1-(oxolan-2-ylmethyl)-3-quinolin-3-ylurea
CID 175700632
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
2-bromo-N-naphthalen-2-yl-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 25362129

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 97018071) is 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NC[C@H]1CCCO1)NNC(=S)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is ILANVPAKWPFUCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-16(18-11-15-6-3-9-23-15)20-21-17(24)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H2,18,20,22)(H2,19,21,24)/t15-/m1/s1.
What are the key properties of 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 344.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylcarbamothioylamino)-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97018071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).