(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea

C16H14N4OS — CID 135722668

IUPAC(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea
SMILESOc1c(/N=N/C(=S)NCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H14N4OS/c21-14-12-8-4-5-9-13(12)18-15(14)19-20-16(22)17-10-11-6-2-1-3-7-11/h1-9,18,21H,10H2,(H,17,22)/b20-19+
InChIKeyVCJQNNKHLDSAAF-FMQUCBEESA-N
MW310.38 g/mol
LogP4.03
Rot. Bonds3

About (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea

(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea (PubChem CID 135722668) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea
PubChem CID135722668
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea
SMILESOc1c(/N=N/C(=S)NCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C16H14N4OS/c21-14-12-8-4-5-9-13(12)18-15(14)19-20-16(22)17-10-11-6-2-1-3-7-11/h1-9,18,21H,10H2,(H,17,22)/b20-19+
InChIKeyVCJQNNKHLDSAAF-FMQUCBEESA-N
XLogP4.03
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 173009127
(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea
CID 135500122
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
3-(benzylamino)-4-hydroxy-1,9-dihydropyrido[2,3-b]indol-2-one
CID 54708595
CID 131863122
CID 131863122
N-benzylethanethioamide
CID 3598879
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
CID 135442840
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea
CID 135429852

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea?
The IUPAC name of (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea (CID 135722668) is (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea.
What is the SMILES notation for (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea?
The canonical SMILES for (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea is Oc1c(/N=N/C(=S)NCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea?
The InChIKey is VCJQNNKHLDSAAF-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4OS/c21-14-12-8-4-5-9-13(12)18-15(14)19-20-16(22)17-10-11-6-2-1-3-7-11/h1-9,18,21H,10H2,(H,17,22)/b20-19+.
What are the key properties of (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea?
(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea has a molecular weight of 310.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea is sourced from PubChem (CID 135722668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).