2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide

C12H10ClN3OS — CID 113277340

IUPAC2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1ncccn1
InChIInChI=1S/C12H10ClN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18)
InChIKeyQHCJNXYPGCPSJW-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.34
Rot. Bonds4

About 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide

2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide (PubChem CID 113277340) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
PubChem CID113277340
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1ncccn1
InChIInChI=1S/C12H10ClN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18)
InChIKeyQHCJNXYPGCPSJW-UHFFFAOYSA-N
XLogP2.34
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322949
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
2-chloro-6-quinolin-3-yloxybenzenecarbothioamide
CID 107387145
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 114322970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide (CID 113277340) is 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCc1ncccn1.
What is the InChIKey of 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
The InChIKey is QHCJNXYPGCPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-8-3-1-4-9(11(8)12(14)18)17-7-10-15-5-2-6-16-10/h1-6H,7H2,(H2,14,18).
What are the key properties of 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide?
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide has a molecular weight of 279.75 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 113277340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).