3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide

C12H11ClN4S — CID 105368968

IUPAC3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ncncc1Cl
InChIInChI=1S/C12H11ClN4S/c1-17(12-10(13)6-15-7-16-12)9-4-2-3-8(5-9)11(14)18/h2-7H,1H3,(H2,14,18)
InChIKeyNCOGDNUMWNPEIJ-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.53
Rot. Bonds3

About 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide

3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide (PubChem CID 105368968) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide
PubChem CID105368968
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ncncc1Cl
InChIInChI=1S/C12H11ClN4S/c1-17(12-10(13)6-15-7-16-12)9-4-2-3-8(5-9)11(14)18/h2-7H,1H3,(H2,14,18)
InChIKeyNCOGDNUMWNPEIJ-UHFFFAOYSA-N
XLogP2.53
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.53
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

3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186
3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 80758712
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973196
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973199
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
CID 62971749
4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-4,5-diamine
CID 79918567
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide (CID 105368968) is 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1ncncc1Cl.
What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The InChIKey is NCOGDNUMWNPEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-17(12-10(13)6-15-7-16-12)9-4-2-3-8(5-9)11(14)18/h2-7H,1H3,(H2,14,18).
What are the key properties of 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide?
3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide has a molecular weight of 278.77 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 105368968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).