[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione

C18H14ClN3S — CID 18460761

IUPAC[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione
SMILESCc1ccccc1C(=S)c1ccc(Nc2cncnc2)cc1Cl
InChIInChI=1S/C18H14ClN3S/c1-12-4-2-3-5-15(12)18(23)16-7-6-13(8-17(16)19)22-14-9-20-11-21-10-14/h2-11,22H,1H3
InChIKeyZIOJEUKENFBHOY-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.95
Rot. Bonds4

About [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione

[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione (PubChem CID 18460761) has the molecular formula C18H14ClN3S and a molecular weight of 339.85 g/mol. Its IUPAC name is [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione.

Molecular Properties

Compound Name[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione
PubChem CID18460761
Molecular FormulaC18H14ClN3S
Molecular Weight339.85 g/mol
Exact Mass339.06
IUPAC Name[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione
SMILESCc1ccccc1C(=S)c1ccc(Nc2cncnc2)cc1Cl
InChIInChI=1S/C18H14ClN3S/c1-12-4-2-3-5-15(12)18(23)16-7-6-13(8-17(16)19)22-14-9-20-11-21-10-14/h2-11,22H,1H3
InChIKeyZIOJEUKENFBHOY-UHFFFAOYSA-N
XLogP4.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-(pyridin-2-ylamino)phenyl]-(2-methylphenyl)methanethione
CID 10268763
N-[[2-chloro-4-(4-chloroanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 87309448
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
CID 141030970
[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
CID 11349130
N-[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-2-methylbenzamide
CID 113033674
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
N-[[2-chloro-4-(2-ethylanilino)phenyl]-(2-methylphenyl)methylidene]hydroxylamine
CID 85073870
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione?
The IUPAC name of [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione (CID 18460761) is [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione.
What is the SMILES notation for [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione?
The canonical SMILES for [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione is Cc1ccccc1C(=S)c1ccc(Nc2cncnc2)cc1Cl.
What is the InChIKey of [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione?
The InChIKey is ZIOJEUKENFBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3S/c1-12-4-2-3-5-15(12)18(23)16-7-6-13(8-17(16)19)22-14-9-20-11-21-10-14/h2-11,22H,1H3.
What are the key properties of [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione?
[2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione has a molecular weight of 339.85 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(pyrimidin-5-ylamino)phenyl]-(2-methylphenyl)methanethione is sourced from PubChem (CID 18460761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).