4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide

C11H13ClF2N4S — CID 139300308

IUPAC4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide
SMILESNC(=S)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H13ClF2N4S/c12-7-5-8(18-10(17-7)9(15)19)16-6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H2,15,19)(H,16,17,18)
InChIKeyGTMUBTNDDRLYOB-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.75
Rot. Bonds3

About 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide

4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide (PubChem CID 139300308) has the molecular formula C11H13ClF2N4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide.

Molecular Properties

Compound Name4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide
PubChem CID139300308
Molecular FormulaC11H13ClF2N4S
Molecular Weight306.77 g/mol
Exact Mass306.05
IUPAC Name4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide
SMILESNC(=S)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H13ClF2N4S/c12-7-5-8(18-10(17-7)9(15)19)16-6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H2,15,19)(H,16,17,18)
InChIKeyGTMUBTNDDRLYOB-UHFFFAOYSA-N
XLogP2.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide?
The IUPAC name of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide (CID 139300308) is 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide.
What is the SMILES notation for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide?
The canonical SMILES for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide is NC(=S)c1nc(Cl)cc(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide?
The InChIKey is GTMUBTNDDRLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N4S/c12-7-5-8(18-10(17-7)9(15)19)16-6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H2,15,19)(H,16,17,18).
What are the key properties of 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide?
4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide has a molecular weight of 306.77 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-2-carbothioamide is sourced from PubChem (CID 139300308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).