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

C22H28N6S — CID 17078265

IUPAC1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=S)NC2CCCC2)n1
InChIInChI=1S/C22H28N6S/c1-14-11-15(2)24-20(23-14)27-21(28-22(29)26-18-9-5-6-10-18)25-19-12-16-7-3-4-8-17(16)13-19/h3-4,7-8,11,18-19H,5-6,9-10,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyJYFJXDDENSHTRR-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.44
Rot. Bonds3

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

1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (PubChem CID 17078265) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
PubChem CID17078265
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=S)NC2CCCC2)n1
InChIInChI=1S/C22H28N6S/c1-14-11-15(2)24-20(23-14)27-21(28-22(29)26-18-9-5-6-10-18)25-19-12-16-7-3-4-8-17(16)13-19/h3-4,7-8,11,18-19H,5-6,9-10,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29)
InChIKeyJYFJXDDENSHTRR-UHFFFAOYSA-N
XLogP3.44
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.44
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-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089478
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
CID 2960768
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-cyclopentyl-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088910
1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17078277
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088993
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 17089145
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100790557
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (CID 17078265) is 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is Cc1cc(C)nc(N/C(=N\C2Cc3ccccc3C2)NC(=S)NC2CCCC2)n1.
What is the InChIKey of 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The InChIKey is JYFJXDDENSHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-14-11-15(2)24-20(23-14)27-21(28-22(29)26-18-9-5-6-10-18)25-19-12-16-7-3-4-8-17(16)13-19/h3-4,7-8,11,18-19H,5-6,9-10,12-13H2,1-2H3,(H3,23,24,25,26,27,28,29).
What are the key properties of 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea has a molecular weight of 408.58 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is sourced from PubChem (CID 17078265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).