1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea

C22H24N4S — CID 135758726

IUPAC1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)NC1CCCCC1
InChIInChI=1S/C22H24N4S/c27-22(24-17-11-5-2-6-12-17)26-23-15-19-18-13-7-8-14-20(18)25-21(19)16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,25H,2,5-6,11-12H2,(H2,24,26,27)/b23-15+
InChIKeyPJNWVJOEKFSGPA-HZHRSRAPSA-N
MW376.53 g/mol
LogP4.97
Rot. Bonds4

About 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea

1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135758726) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135758726
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)NC1CCCCC1
InChIInChI=1S/C22H24N4S/c27-22(24-17-11-5-2-6-12-17)26-23-15-19-18-13-7-8-14-20(18)25-21(19)16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,25H,2,5-6,11-12H2,(H2,24,26,27)/b23-15+
InChIKeyPJNWVJOEKFSGPA-HZHRSRAPSA-N
XLogP4.97
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea (CID 135758726) is 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea is S=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is PJNWVJOEKFSGPA-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N4S/c27-22(24-17-11-5-2-6-12-17)26-23-15-19-18-13-7-8-14-20(18)25-21(19)16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,25H,2,5-6,11-12H2,(H2,24,26,27)/b23-15+.
What are the key properties of 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 376.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135758726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).