1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea

C15H20ClN3O2S — CID 939669

IUPAC1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20ClN3O2S/c1-21-13-8-7-10(16)9-12(13)14(20)18-19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeySIJSNQPTOYRNHF-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.79
Rot. Bonds3

About 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea

1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea (PubChem CID 939669) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea
PubChem CID939669
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20ClN3O2S/c1-21-13-8-7-10(16)9-12(13)14(20)18-19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeySIJSNQPTOYRNHF-UHFFFAOYSA-N
XLogP2.79
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.79
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-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea (CID 939669) is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea is COc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea?
The InChIKey is SIJSNQPTOYRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-21-13-8-7-10(16)9-12(13)14(20)18-19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea?
1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea has a molecular weight of 341.86 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 939669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).