2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide

C12H17ClN2O3S — CID 168640651

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NCC(O)CCl)c(C(N)=S)cc1OC
InChIInChI=1S/C12H17ClN2O3S/c1-17-10-3-8(12(14)19)9(4-11(10)18-2)15-6-7(16)5-13/h3-4,7,15-16H,5-6H2,1-2H3,(H2,14,19)
InChIKeyUYRCOGLBYXYXAJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.35
Rot. Bonds7

About 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide

2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide (PubChem CID 168640651) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
PubChem CID168640651
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NCC(O)CCl)c(C(N)=S)cc1OC
InChIInChI=1S/C12H17ClN2O3S/c1-17-10-3-8(12(14)19)9(4-11(10)18-2)15-6-7(16)5-13/h3-4,7,15-16H,5-6H2,1-2H3,(H2,14,19)
InChIKeyUYRCOGLBYXYXAJ-UHFFFAOYSA-N
XLogP1.35
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
CID 168580701
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663
2-amino-4,5-dimethoxybenzenecarbothioamide
CID 82673739
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
2-bromo-4,5-dimethoxybenzenecarbothioamide
CID 60925363
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide (CID 168640651) is 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide is COc1cc(NCC(O)CCl)c(C(N)=S)cc1OC.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide?
The InChIKey is UYRCOGLBYXYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-17-10-3-8(12(14)19)9(4-11(10)18-2)15-6-7(16)5-13/h3-4,7,15-16H,5-6H2,1-2H3,(H2,14,19).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide?
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 304.80 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 168640651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).