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

C20H26N4OS — CID 135967834

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C20H26N4OS/c1-5-16-13(2)21-17-7-6-8-18(19(16)17)23-24(3)20(25)22-14-9-11-15(26-4)12-10-14/h9-12,21H,5-8H2,1-4H3,(H,22,25)/b23-18+
InChIKeyHAFCXDQCBYSZEB-PTGBLXJZSA-N
MW370.52 g/mol
LogP4.81
Rot. Bonds4

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

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea (PubChem CID 135967834) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea
PubChem CID135967834
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C20H26N4OS/c1-5-16-13(2)21-17-7-6-8-18(19(16)17)23-24(3)20(25)22-14-9-11-15(26-4)12-10-14/h9-12,21H,5-8H2,1-4H3,(H,22,25)/b23-18+
InChIKeyHAFCXDQCBYSZEB-PTGBLXJZSA-N
XLogP4.81
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chlorophenyl)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-1-methylhydrazinecarboxamide
CID 135401986
(E)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-N-phenylhydrazinecarboxamide
CID 135401987
(E)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-N-(4-(methylthio)phenyl)hydrazinecarboxamide
CID 135967841
[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate
CID 135967850
1-[(E)-(2,3-diethyl-1-methyl-6,7-dihydro-5H-indol-4-ylidene)amino]-1-methyl-3-phenylurea
CID 44418093
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-phenylurea
CID 135967851
1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
CID 135967852
1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
CID 135967859
1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea
CID 135967865
1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea
CID 135967867
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylphenyl)urea
CID 135967868
1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
CID 135967870

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea (CID 135967834) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea is CCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(SC)cc1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The InChIKey is HAFCXDQCBYSZEB-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-5-16-13(2)21-17-7-6-8-18(19(16)17)23-24(3)20(25)22-14-9-11-15(26-4)12-10-14/h9-12,21H,5-8H2,1-4H3,(H,22,25)/b23-18+.
What are the key properties of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea has a molecular weight of 370.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 135967834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).