1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

C16H17N3O3S — CID 135770238

IUPAC1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O3S/c1-9-5-3-4-6-12(9)17-16(23)19-18-10(2)11-7-8-13(20)15(22)14(11)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10+
InChIKeyVXGUYBUXZJHVKM-VCHYOVAHSA-N
MW331.40 g/mol
LogP2.82
Rot. Bonds3

About 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135770238) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135770238
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O3S/c1-9-5-3-4-6-12(9)17-16(23)19-18-10(2)11-7-8-13(20)15(22)14(11)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10+
InChIKeyVXGUYBUXZJHVKM-VCHYOVAHSA-N
XLogP2.82
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 7933526
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
[1-(2-methylphenyl)ethylideneamino]thiourea
CID 76872325
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135770238) is 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)c(O)c1O.
What is the InChIKey of 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is VXGUYBUXZJHVKM-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-5-3-4-6-12(9)17-16(23)19-18-10(2)11-7-8-13(20)15(22)14(11)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10+.
What are the key properties of 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 331.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135770238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).