1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea

C16H23N3O3S — CID 871600

IUPAC1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H23N3O3S/c1-21-13-9-8-11(10-14(13)22-2)15(20)18-19-16(23)17-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,20)(H2,17,19,23)
InChIKeyUMBMNHIANPTDOF-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.15
Rot. Bonds4

About 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea

1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea (PubChem CID 871600) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea
PubChem CID871600
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H23N3O3S/c1-21-13-9-8-11(10-14(13)22-2)15(20)18-19-16(23)17-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,20)(H2,17,19,23)
InChIKeyUMBMNHIANPTDOF-UHFFFAOYSA-N
XLogP2.15
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.15
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-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea (CID 871600) is 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea is COc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The InChIKey is UMBMNHIANPTDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-21-13-9-8-11(10-14(13)22-2)15(20)18-19-16(23)17-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,20)(H2,17,19,23).
What are the key properties of 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea has a molecular weight of 337.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 871600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).