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

C15H24N6OS — CID 17089685

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\CC1CCCO1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C15H24N6OS/c1-4-16-15(23)21-13(17-9-12-6-5-7-22-12)20-14-18-10(2)8-11(3)19-14/h8,12H,4-7,9H2,1-3H3,(H3,16,17,18,19,20,21,23)
InChIKeyNLCGUUJVTYGPMR-UHFFFAOYSA-N
MW336.47 g/mol
LogP1.52
Rot. Bonds4

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea (PubChem CID 17089685) has the molecular formula C15H24N6OS and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
PubChem CID17089685
Molecular FormulaC15H24N6OS
Molecular Weight336.47 g/mol
Exact Mass336.17
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\CC1CCCO1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C15H24N6OS/c1-4-16-15(23)21-13(17-9-12-6-5-7-22-12)20-14-18-10(2)8-11(3)19-14/h8,12H,4-7,9H2,1-3H3,(H3,16,17,18,19,20,21,23)
InChIKeyNLCGUUJVTYGPMR-UHFFFAOYSA-N
XLogP1.52
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089690
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089673
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
CID 2960768
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17090001
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138414
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
CID 21383535
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea (CID 17089685) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea is CCNC(=S)N/C(=N\CC1CCCO1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The InChIKey is NLCGUUJVTYGPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6OS/c1-4-16-15(23)21-13(17-9-12-6-5-7-22-12)20-14-18-10(2)8-11(3)19-14/h8,12H,4-7,9H2,1-3H3,(H3,16,17,18,19,20,21,23).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea has a molecular weight of 336.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea is sourced from PubChem (CID 17089685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).