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

C19H24N4S — CID 135967844

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C)c1)CCC2
InChIInChI=1S/C19H24N4S/c1-4-15-13(3)20-16-9-6-10-17(18(15)16)22-23-19(24)21-14-8-5-7-12(2)11-14/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(H2,21,23,24)/b22-17+
InChIKeyBIHSSXRZXRZPNE-OQKWZONESA-N
MW340.50 g/mol
LogP4.22
Rot. Bonds3

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

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea (PubChem CID 135967844) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea
PubChem CID135967844
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C)c1)CCC2
InChIInChI=1S/C19H24N4S/c1-4-15-13(3)20-16-9-6-10-17(18(15)16)22-23-19(24)21-14-8-5-7-12(2)11-14/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(H2,21,23,24)/b22-17+
InChIKeyBIHSSXRZXRZPNE-OQKWZONESA-N
XLogP4.22
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.22
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea (CID 135967844) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea is CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C)c1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea?
The InChIKey is BIHSSXRZXRZPNE-OQKWZONESA-N. The full InChI is InChI=1S/C19H24N4S/c1-4-15-13(3)20-16-9-6-10-17(18(15)16)22-23-19(24)21-14-8-5-7-12(2)11-14/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(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-(3-methylphenyl)thiourea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-methylphenyl)thiourea has a molecular weight of 340.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 135967844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).