(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine

C11H10ClN3S — CID 63696942

IUPAC(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Cl)cc1Sc1ccncn1
InChIInChI=1S/C11H10ClN3S/c12-9-2-1-8(6-13)10(5-9)16-11-3-4-14-7-15-11/h1-5,7H,6,13H2
InChIKeyVEPGLTLJOPSBHW-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.74
Rot. Bonds3

About (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine

(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine (PubChem CID 63696942) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
PubChem CID63696942
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Cl)cc1Sc1ccncn1
InChIInChI=1S/C11H10ClN3S/c12-9-2-1-8(6-13)10(5-9)16-11-3-4-14-7-15-11/h1-5,7H,6,13H2
InChIKeyVEPGLTLJOPSBHW-UHFFFAOYSA-N
XLogP2.74
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690
(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 107931477
1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
CID 114866366
(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 107537590
N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 114864692
[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 55180213
(3-pyrimidin-4-ylsulfanylpyridazin-4-yl)methanamine
CID 80514580
[2-[(5-chloro-2-pyridinyl)sulfanyl]-4-methoxyphenyl]methanamine
CID 81304113
5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 114063939
1-(4-chloro-2-pyrazin-2-ylsulfanylphenyl)propan-2-amine
CID 114866356
3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline
CID 106891354
(4-chloro-2-naphthalen-2-ylsulfanylphenyl)methanamine
CID 63404639

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine?
The IUPAC name of (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine (CID 63696942) is (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine.
What is the SMILES notation for (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine?
The canonical SMILES for (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine is NCc1ccc(Cl)cc1Sc1ccncn1.
What is the InChIKey of (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine?
The InChIKey is VEPGLTLJOPSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-9-2-1-8(6-13)10(5-9)16-11-3-4-14-7-15-11/h1-5,7H,6,13H2.
What are the key properties of (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine?
(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine has a molecular weight of 251.74 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine is sourced from PubChem (CID 63696942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).