1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea

C18H18N4S — CID 135460569

IUPAC1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N4S/c1-12-7-9-14(10-8-12)21-18(23)22-19-11-16-13(2)20-17-6-4-3-5-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23)/b19-11+
InChIKeyMSUCOQSYLBQWCR-YBFXNURJSA-N
MW322.44 g/mol
LogP4.11
Rot. Bonds3

About 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 135460569) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID135460569
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N4S/c1-12-7-9-14(10-8-12)21-18(23)22-19-11-16-13(2)20-17-6-4-3-5-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23)/b19-11+
InChIKeyMSUCOQSYLBQWCR-YBFXNURJSA-N
XLogP4.11
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.11
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-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 135460569) is 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is MSUCOQSYLBQWCR-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4S/c1-12-7-9-14(10-8-12)21-18(23)22-19-11-16-13(2)20-17-6-4-3-5-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23)/b19-11+.
What are the key properties of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 322.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 135460569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).