N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide

C13H10ClNO2S — CID 135496307

IUPACN-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C13H10ClNO2S/c14-8-2-1-3-9(6-8)15-13(18)11-5-4-10(16)7-12(11)17/h1-7,16-17H,(H,15,18)
InChIKeyTWRCDHVYULQUAT-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.54
Rot. Bonds2

About N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide

N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135496307) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
PubChem CID135496307
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC NameN-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2cccc(Cl)c2)c(O)c1
InChIInChI=1S/C13H10ClNO2S/c14-8-2-1-3-9(6-8)15-13(18)11-5-4-10(16)7-12(11)17/h1-7,16-17H,(H,15,18)
InChIKeyTWRCDHVYULQUAT-UHFFFAOYSA-N
XLogP3.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N'-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]oxamide
CID 135554206
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
N-(3-chlorophenyl)-2-hydroxy-4-methoxybenzamide
CID 5274047
(3-chlorophenyl)thiourea
CID 2734794
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
4-hydroxy-2-methyl-N-phenylbenzenecarbothioamide
CID 136822865
N-(4-butan-2-ylphenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135432872
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
2,4-dichloro-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939146
N-(3-chlorophenyl)-3-hydroxypyridine-4-carboxamide
CID 81443324
N'-(3-chlorophenyl)-2-hydroxy-4-methoxybenzohydrazide
CID 43054057

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide (CID 135496307) is N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide is Oc1ccc(C(=S)Nc2cccc(Cl)c2)c(O)c1.
What is the InChIKey of N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is TWRCDHVYULQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-8-2-1-3-9(6-8)15-13(18)11-5-4-10(16)7-12(11)17/h1-7,16-17H,(H,15,18).
What are the key properties of N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide?
N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 279.75 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135496307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).