2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide

C10H14N4OS2 — CID 107548069

IUPAC2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NC2CCS(=O)CC2)n1
InChIInChI=1S/C10H14N4OS2/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-17(15)6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14)
InChIKeyXKSKMSJWYYUGTE-UHFFFAOYSA-N
MW270.38 g/mol
LogP0.43
Rot. Bonds3

About 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide

2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide (PubChem CID 107548069) has the molecular formula C10H14N4OS2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
PubChem CID107548069
Molecular FormulaC10H14N4OS2
Molecular Weight270.38 g/mol
Exact Mass270.06
IUPAC Name2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NC2CCS(=O)CC2)n1
InChIInChI=1S/C10H14N4OS2/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-17(15)6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14)
InChIKeyXKSKMSJWYYUGTE-UHFFFAOYSA-N
XLogP0.43
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 104576530
2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
CID 107547610
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-4-carbothioamide
CID 107547660
2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
CID 114767979
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide (CID 107548069) is 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(NC2CCS(=O)CC2)n1.
What is the InChIKey of 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide?
The InChIKey is XKSKMSJWYYUGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS2/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-17(15)6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14).
What are the key properties of 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide?
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide has a molecular weight of 270.38 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).