1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea

C15H24N6S — CID 2960768

IUPAC1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\C1CCCC1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C15H24N6S/c1-4-16-15(22)21-14(19-12-7-5-6-8-12)20-13-17-10(2)9-11(3)18-13/h9,12H,4-8H2,1-3H3,(H3,16,17,18,19,20,21,22)
InChIKeyQKIQJXSEZBTOEQ-UHFFFAOYSA-N
MW320.47 g/mol
LogP2.29
Rot. Bonds3

About 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea

1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea (PubChem CID 2960768) has the molecular formula C15H24N6S and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
PubChem CID2960768
Molecular FormulaC15H24N6S
Molecular Weight320.47 g/mol
Exact Mass320.18
IUPAC Name1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\C1CCCC1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C15H24N6S/c1-4-16-15(22)21-14(19-12-7-5-6-8-12)20-13-17-10(2)9-11(3)18-13/h9,12H,4-8H2,1-3H3,(H3,16,17,18,19,20,21,22)
InChIKeyQKIQJXSEZBTOEQ-UHFFFAOYSA-N
XLogP2.29
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
CID 17089685
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 17089145
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089478
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089847
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089828

Frequently Asked Questions

What is the IUPAC name of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea?
The IUPAC name of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea (CID 2960768) is 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea.
What is the SMILES notation for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea?
The canonical SMILES for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea is CCNC(=S)N/C(=N\C1CCCC1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea?
The InChIKey is QKIQJXSEZBTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S/c1-4-16-15(22)21-14(19-12-7-5-6-8-12)20-13-17-10(2)9-11(3)18-13/h9,12H,4-8H2,1-3H3,(H3,16,17,18,19,20,21,22).
What are the key properties of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea?
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea has a molecular weight of 320.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea is sourced from PubChem (CID 2960768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).