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

C20H26N4OS — CID 135967865

IUPAC1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea
SMILESCCc1[nH]c2c(c1CC)/C(=N/NC(=O)Nc1cccc(SC)c1)CCC2
InChIInChI=1S/C20H26N4OS/c1-4-15-16(5-2)22-17-10-7-11-18(19(15)17)23-24-20(25)21-13-8-6-9-14(12-13)26-3/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3,(H2,21,24,25)/b23-18+
InChIKeyCHWOIWSHVXWKAE-PTGBLXJZSA-N
MW370.52 g/mol
LogP4.72
Rot. Bonds5

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

1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea (PubChem CID 135967865) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea
PubChem CID135967865
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea
SMILESCCc1[nH]c2c(c1CC)/C(=N/NC(=O)Nc1cccc(SC)c1)CCC2
InChIInChI=1S/C20H26N4OS/c1-4-15-16(5-2)22-17-10-7-11-18(19(15)17)23-24-20(25)21-13-8-6-9-14(12-13)26-3/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3,(H2,21,24,25)/b23-18+
InChIKeyCHWOIWSHVXWKAE-PTGBLXJZSA-N
XLogP4.72
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.72
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)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea (CID 135967865) is 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea is CCc1[nH]c2c(c1CC)/C(=N/NC(=O)Nc1cccc(SC)c1)CCC2.
What is the InChIKey of 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is CHWOIWSHVXWKAE-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-15-16(5-2)22-17-10-7-11-18(19(15)17)23-24-20(25)21-13-8-6-9-14(12-13)26-3/h6,8-9,12,22H,4-5,7,10-11H2,1-3H3,(H2,21,24,25)/b23-18+.
What are the key properties of 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea?
1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 370.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-diethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 135967865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).