1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea

C14H18N4S2 — CID 100561958

IUPAC1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1nccc(-c2cccs2)n1
InChIInChI=1S/C14H18N4S2/c1-3-5-10(2)16-14(19)18-13-15-8-7-11(17-13)12-6-4-9-20-12/h4,6-10H,3,5H2,1-2H3,(H2,15,16,17,18,19)/t10-/m1/s1
InChIKeyHEGHRBFPBCSSAW-SNVBAGLBSA-N
MW306.46 g/mol
LogP3.68
Rot. Bonds5

About 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea

1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea (PubChem CID 100561958) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
PubChem CID100561958
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1nccc(-c2cccs2)n1
InChIInChI=1S/C14H18N4S2/c1-3-5-10(2)16-14(19)18-13-15-8-7-11(17-13)12-6-4-9-20-12/h4,6-10H,3,5H2,1-2H3,(H2,15,16,17,18,19)/t10-/m1/s1
InChIKeyHEGHRBFPBCSSAW-SNVBAGLBSA-N
XLogP3.68
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-phenylbutan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
CID 100561998
(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
CID 100569952
1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
CID 133203103
4-methyl-N-(4-thiophen-2-ylpyrimidin-2-yl)benzamide
CID 3698321
N-(4,6-dithiophen-2-ylpyrimidin-2-yl)propanamide
CID 50940930
N-(4-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14346981
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
2-N-ethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80807159
N-(4-propan-2-ylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 2811874

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea (CID 100561958) is 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea is CCC[C@@H](C)NC(=S)Nc1nccc(-c2cccs2)n1.
What is the InChIKey of 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea?
The InChIKey is HEGHRBFPBCSSAW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-3-5-10(2)16-14(19)18-13-15-8-7-11(17-13)12-6-4-9-20-12/h4,6-10H,3,5H2,1-2H3,(H2,15,16,17,18,19)/t10-/m1/s1.
What are the key properties of 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea?
1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea has a molecular weight of 306.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100561958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).