1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C14H20ClN3O2S2 — CID 9477763

IUPAC1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN3O2S2/c1-10(7-20-2)16-14(21)18-17-13(19)9-22-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,21)/t10-/m1/s1
InChIKeyGPVFXIIVXNNGPM-SNVBAGLBSA-N
MW361.92 g/mol
LogP2.10
Rot. Bonds7

About 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477763) has the molecular formula C14H20ClN3O2S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9477763
Molecular FormulaC14H20ClN3O2S2
Molecular Weight361.92 g/mol
Exact Mass361.07
IUPAC Name1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN3O2S2/c1-10(7-20-2)16-14(21)18-17-13(19)9-22-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,21)/t10-/m1/s1
InChIKeyGPVFXIIVXNNGPM-SNVBAGLBSA-N
XLogP2.10
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 52.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9477763) is 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is GPVFXIIVXNNGPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20ClN3O2S2/c1-10(7-20-2)16-14(21)18-17-13(19)9-22-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,21)/t10-/m1/s1.
What are the key properties of 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 361.92 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).