1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea

C17H16N4S — CID 135688226

IUPAC1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H16N4S/c1-12-6-8-14(9-7-12)20-17(22)21-19-11-13-10-18-16-5-3-2-4-15(13)16/h2-11,18H,1H3,(H2,20,21,22)/b19-11+
InChIKeyPLURIIVXGBZIRM-YBFXNURJSA-N
MW308.41 g/mol
LogP3.80
Rot. Bonds3

About 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 135688226) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID135688226
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H16N4S/c1-12-6-8-14(9-7-12)20-17(22)21-19-11-13-10-18-16-5-3-2-4-15(13)16/h2-11,18H,1H3,(H2,20,21,22)/b19-11+
InChIKeyPLURIIVXGBZIRM-YBFXNURJSA-N
XLogP3.80
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.80
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)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea (CID 135688226) is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is PLURIIVXGBZIRM-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4S/c1-12-6-8-14(9-7-12)20-17(22)21-19-11-13-10-18-16-5-3-2-4-15(13)16/h2-11,18H,1H3,(H2,20,21,22)/b19-11+.
What are the key properties of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 308.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 135688226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).