2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide

C10H14N4S2 — CID 107547797

IUPAC2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCCS2)n1
InChIInChI=1S/C10H14N4S2/c11-9(15)8-3-4-12-10(14-8)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,11,15)(H,12,13,14)
InChIKeyDUDNCGNRXUGAAK-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.42
Rot. Bonds4

About 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide

2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide (PubChem CID 107547797) has the molecular formula C10H14N4S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
PubChem CID107547797
Molecular FormulaC10H14N4S2
Molecular Weight254.38 g/mol
Exact Mass254.07
IUPAC Name2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCC2CCCS2)n1
InChIInChI=1S/C10H14N4S2/c11-9(15)8-3-4-12-10(14-8)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,11,15)(H,12,13,14)
InChIKeyDUDNCGNRXUGAAK-UHFFFAOYSA-N
XLogP1.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.42
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-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
4-methoxy-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 112698618
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
4-propoxy-N-(thian-2-ylmethyl)pyrimidin-2-amine
CID 112638269
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547692
6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80599910
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide (CID 107547797) is 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(NCC2CCCS2)n1.
What is the InChIKey of 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide?
The InChIKey is DUDNCGNRXUGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2/c11-9(15)8-3-4-12-10(14-8)13-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H2,11,15)(H,12,13,14).
What are the key properties of 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide?
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide has a molecular weight of 254.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).