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

C19H24N4OS — CID 135967841

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C19H24N4OS/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-23-19(24)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H2,21,23,24)/b22-17+
InChIKeyOQGPFBDTUSKHNQ-OQKWZONESA-N
MW356.50 g/mol
LogP4.47
Rot. Bonds4

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

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea (PubChem CID 135967841) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea
PubChem CID135967841
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C19H24N4OS/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-23-19(24)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H2,21,23,24)/b22-17+
InChIKeyOQGPFBDTUSKHNQ-OQKWZONESA-N
XLogP4.47
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea (CID 135967841) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea is CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(SC)cc1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is OQGPFBDTUSKHNQ-OQKWZONESA-N. The full InChI is InChI=1S/C19H24N4OS/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-23-19(24)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H2,21,23,24)/b22-17+.
What are the key properties of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 356.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 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]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 135967841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).