1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea

C16H14N4S — CID 135775992

IUPAC1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H14N4S/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+
InChIKeyFMUWNGSZLDHRAS-WOJGMQOQSA-N
MW294.38 g/mol
LogP3.49
Rot. Bonds3

About 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea

1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea (PubChem CID 135775992) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea
PubChem CID135775992
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H14N4S/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+
InChIKeyFMUWNGSZLDHRAS-WOJGMQOQSA-N
XLogP3.49
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.49
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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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
3,3'-Diindolylmethane
CID 3071
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
1H-Indol-3-Ylmethanamine
CID 472107
Tryptamine hydrochloride
CID 67652
Brassinin
CID 3035211
Tryptaminium
CID 3985862
N,N-Dipropyltryptamine
CID 6091
N-Methyl-1H-indole-3-methanamine
CID 96388
3-(1,2,3,6-Tetrahydropyridin-4-yl)-1H-indole
CID 2761023

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea (CID 135775992) is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea is S=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccccc1.
What is the InChIKey of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea?
The InChIKey is FMUWNGSZLDHRAS-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14N4S/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+.
What are the key properties of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea?
1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea has a molecular weight of 294.38 g/mol, XLogP of 3.49, 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-phenylthiourea is sourced from PubChem (CID 135775992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).