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

C21H28N6S — CID 17089478

IUPAC1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccccc2)NC(=S)NC2CCCC2)n1
InChIInChI=1S/C21H28N6S/c1-15-14-16(2)24-20(23-15)26-19(22-13-12-17-8-4-3-5-9-17)27-21(28)25-18-10-6-7-11-18/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeyTVUVAIYYBACMOK-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.51
Rot. Bonds5

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

1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea (PubChem CID 17089478) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
PubChem CID17089478
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccccc2)NC(=S)NC2CCCC2)n1
InChIInChI=1S/C21H28N6S/c1-15-14-16(2)24-20(23-15)26-19(22-13-12-17-8-4-3-5-9-17)27-21(28)25-18-10-6-7-11-18/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H3,22,23,24,25,26,27,28)
InChIKeyTVUVAIYYBACMOK-UHFFFAOYSA-N
XLogP3.51
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.51
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-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088993
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089470
1-cyclopropyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089238
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17090155

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea (CID 17089478) is 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N/CCc2ccccc2)NC(=S)NC2CCCC2)n1.
What is the InChIKey of 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The InChIKey is TVUVAIYYBACMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-15-14-16(2)24-20(23-15)26-19(22-13-12-17-8-4-3-5-9-17)27-21(28)25-18-10-6-7-11-18/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H3,22,23,24,25,26,27,28).
What are the key properties of 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea has a molecular weight of 396.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).