2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline

C12H13N3S — CID 62268189

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1ccnc(SCc2ccccc2N)n1
InChIInChI=1S/C12H13N3S/c1-9-6-7-14-12(15-9)16-8-10-4-2-3-5-11(10)13/h2-7H,8,13H2,1H3
InChIKeyGDUVQRMLRWLDPR-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.66
Rot. Bonds3

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline (PubChem CID 62268189) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
PubChem CID62268189
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1ccnc(SCc2ccccc2N)n1
InChIInChI=1S/C12H13N3S/c1-9-6-7-14-12(15-9)16-8-10-4-2-3-5-11(10)13/h2-7H,8,13H2,1H3
InChIKeyGDUVQRMLRWLDPR-UHFFFAOYSA-N
XLogP2.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497444
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
[3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 55128212
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[2-(4-methylpyrimidin-2-yl)ethyl]aniline
CID 82471035
2-[(2,3-dichloro-4-pyridinyl)methylsulfanyl]-4-methylpyrimidine
CID 123240573
3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 55128218
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556
5-chloro-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridin-2-amine
CID 55127747
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 62268712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline (CID 62268189) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline is Cc1ccnc(SCc2ccccc2N)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The InChIKey is GDUVQRMLRWLDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9-6-7-14-12(15-9)16-8-10-4-2-3-5-11(10)13/h2-7H,8,13H2,1H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline has a molecular weight of 231.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 62268189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).