1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea

C18H18ClN3O2S — CID 998858

IUPAC1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-24-14-8-6-13(7-9-14)20-18(25)22-21-17(23)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,25)/t15-,16-/m1/s1
InChIKeyZAVBLXWOLJZHNX-HZPDHXFCSA-N
MW375.88 g/mol
LogP3.47
Rot. Bonds4

About 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea

1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 998858) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID998858
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-24-14-8-6-13(7-9-14)20-18(25)22-21-17(23)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,25)/t15-,16-/m1/s1
InChIKeyZAVBLXWOLJZHNX-HZPDHXFCSA-N
XLogP3.47
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.47
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea (CID 998858) is 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is ZAVBLXWOLJZHNX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-24-14-8-6-13(7-9-14)20-18(25)22-21-17(23)16-10-15(16)11-2-4-12(19)5-3-11/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,25)/t15-,16-/m1/s1.
What are the key properties of 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 375.88 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 998858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).