1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C16H23N3O2S2 — CID 2209397

IUPAC1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C16H23N3O2S2/c1-12-5-2-3-6-13(12)10-23-11-15(20)18-19-16(22)17-9-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,20)(H2,17,19,22)/t14-/m1/s1
InChIKeyALHSRWGYMUNWBV-CQSZACIVSA-N
MW353.51 g/mol
LogP1.90
Rot. Bonds6

About 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 2209397) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID2209397
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C16H23N3O2S2/c1-12-5-2-3-6-13(12)10-23-11-15(20)18-19-16(22)17-9-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,20)(H2,17,19,22)/t14-/m1/s1
InChIKeyALHSRWGYMUNWBV-CQSZACIVSA-N
XLogP1.90
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]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-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 2209397) is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ALHSRWGYMUNWBV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-12-5-2-3-6-13(12)10-23-11-15(20)18-19-16(22)17-9-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,20)(H2,17,19,22)/t14-/m1/s1.
What are the key properties of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 353.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 2209397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).