1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea

C18H21ClN4S — CID 135967839

IUPAC1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H21ClN4S/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+
InChIKeyPJNFAROFQSPDGV-CJLVFECKSA-N
MW360.91 g/mol
LogP4.57
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea

1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea (PubChem CID 135967839) has the molecular formula C18H21ClN4S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
PubChem CID135967839
Molecular FormulaC18H21ClN4S
Molecular Weight360.91 g/mol
Exact Mass360.12
IUPAC Name1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H21ClN4S/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+
InChIKeyPJNFAROFQSPDGV-CJLVFECKSA-N
XLogP4.57
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea (CID 135967839) is 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea is CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea?
The InChIKey is PJNFAROFQSPDGV-CJLVFECKSA-N. The full InChI is InChI=1S/C18H21ClN4S/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea?
1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea has a molecular weight of 360.91 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea is sourced from PubChem (CID 135967839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).