N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C17H16Cl2N2O5S — CID 5146034

IUPACN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H16Cl2N2O5S/c1-24-12-4-8(5-13(25-2)15(12)26-3)16(23)21-17(27)20-9-6-10(18)14(22)11(19)7-9/h4-7,22H,1-3H3,(H2,20,21,23,27)
InChIKeyYTVUFGSBZBFGMM-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.85
Rot. Bonds5

About N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 5146034) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID5146034
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H16Cl2N2O5S/c1-24-12-4-8(5-13(25-2)15(12)26-3)16(23)21-17(27)20-9-6-10(18)14(22)11(19)7-9/h4-7,22H,1-3H3,(H2,20,21,23,27)
InChIKeyYTVUFGSBZBFGMM-UHFFFAOYSA-N
XLogP3.85
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 130413262
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
CID 3260684

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 5146034) is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is YTVUFGSBZBFGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-24-12-4-8(5-13(25-2)15(12)26-3)16(23)21-17(27)20-9-6-10(18)14(22)11(19)7-9/h4-7,22H,1-3H3,(H2,20,21,23,27).
What are the key properties of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 431.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).