4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide

C11H16N4OS — CID 112755498

IUPAC4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1NC1CCC(O)CC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-5-13-6-14-11(9)15-7-1-3-8(16)4-2-7/h5-8,16H,1-4H2,(H2,12,17)(H,13,14,15)
InChIKeySPTXFBSQHDRTSL-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.83
Rot. Bonds3

About 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide

4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide (PubChem CID 112755498) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide
PubChem CID112755498
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cncnc1NC1CCC(O)CC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-5-13-6-14-11(9)15-7-1-3-8(16)4-2-7/h5-8,16H,1-4H2,(H2,12,17)(H,13,14,15)
InChIKeySPTXFBSQHDRTSL-UHFFFAOYSA-N
XLogP0.83
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 142718123
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
CID 114214703
2-[(5-carbamothioylpyrimidin-4-yl)amino]acetamide
CID 130541201
4-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 123828664
4-N-(5-iodopyrimidin-4-yl)cyclohexane-1,4-diamine
CID 66341197
7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 19431529
4-[(5-amino-3-bromo-2-pyridinyl)amino]cyclohexan-1-ol
CID 79531530
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
4-N-(5-iodopyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine
CID 79110333
2-bromo-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
CID 18446516
4-[(6-hydrazinyl-5-propylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80932109
4-[(6-aminoquinazolin-4-yl)amino]cyclohexan-1-ol
CID 64587470

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide (CID 112755498) is 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide is NC(=S)c1cncnc1NC1CCC(O)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide?
The InChIKey is SPTXFBSQHDRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-10(17)9-5-13-6-14-11(9)15-7-1-3-8(16)4-2-7/h5-8,16H,1-4H2,(H2,12,17)(H,13,14,15).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide?
4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide is sourced from PubChem (CID 112755498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).