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

C17H28N6O2S — CID 17088910

IUPAC1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCOC(C/N=C(\NC(=S)NC1CCCC1)Nc1nc(C)cc(C)n1)OC
InChIInChI=1S/C17H28N6O2S/c1-11-9-12(2)20-16(19-11)22-15(18-10-14(24-3)25-4)23-17(26)21-13-7-5-6-8-13/h9,13-14H,5-8,10H2,1-4H3,(H3,18,19,20,21,22,23,26)
InChIKeyZLKGJLIVLPOAKA-UHFFFAOYSA-N
MW380.52 g/mol
LogP1.89
Rot. Bonds6

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

1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (PubChem CID 17088910) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
PubChem CID17088910
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC Name1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCOC(C/N=C(\NC(=S)NC1CCCC1)Nc1nc(C)cc(C)n1)OC
InChIInChI=1S/C17H28N6O2S/c1-11-9-12(2)20-16(19-11)22-15(18-10-14(24-3)25-4)23-17(26)21-13-7-5-6-8-13/h9,13-14H,5-8,10H2,1-4H3,(H3,18,19,20,21,22,23,26)
InChIKeyZLKGJLIVLPOAKA-UHFFFAOYSA-N
XLogP1.89
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089478
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088993
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088903
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
1-cyclopropyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089238
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
CID 2960768
1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-(3-chlorophenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17088922
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089072
1-(2,4-dichlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089059

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (CID 17088910) is 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is COC(C/N=C(\NC(=S)NC1CCCC1)Nc1nc(C)cc(C)n1)OC.
What is the InChIKey of 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The InChIKey is ZLKGJLIVLPOAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2S/c1-11-9-12(2)20-16(19-11)22-15(18-10-14(24-3)25-4)23-17(26)21-13-7-5-6-8-13/h9,13-14H,5-8,10H2,1-4H3,(H3,18,19,20,21,22,23,26).
What are the key properties of 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea has a molecular weight of 380.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is sourced from PubChem (CID 17088910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).