1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide

C17H27N7O2S — CID 17091030

IUPAC1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide
SMILESCOCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H27N7O2S/c1-11-10-12(2)21-15(20-11)22-16(23-17(27)19-6-9-26-3)24-7-4-13(5-8-24)14(18)25/h10,13H,4-9H2,1-3H3,(H2,18,25)(H2,19,20,21,22,23,27)
InChIKeyUCARNPFVGWIRID-UHFFFAOYSA-N
MW393.52 g/mol
LogP0.58
Rot. Bonds5

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide (PubChem CID 17091030) has the molecular formula C17H27N7O2S and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide
PubChem CID17091030
Molecular FormulaC17H27N7O2S
Molecular Weight393.52 g/mol
Exact Mass393.19
IUPAC Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide
SMILESCOCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H27N7O2S/c1-11-10-12(2)21-15(20-11)22-16(23-17(27)19-6-9-26-3)24-7-4-13(5-8-24)14(18)25/h10,13H,4-9H2,1-3H3,(H2,18,25)(H2,19,20,21,22,23,27)
InChIKeyUCARNPFVGWIRID-UHFFFAOYSA-N
XLogP0.58
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
CID 21383535
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-3-ethylthiourea
CID 17090861
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
ethyl 4-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]piperidine-1-carboxylate
CID 30131630
N-(2-methoxyethyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 43817666
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090943
(3Z)-1-cyclopropyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 21383432
1-(2-hydrazinyl-6-methylpyrimidin-4-yl)piperidine-4-carboxamide
CID 80917080
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide (CID 17091030) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide is COCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is UCARNPFVGWIRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2S/c1-11-10-12(2)21-15(20-11)22-16(23-17(27)19-6-9-26-3)24-7-4-13(5-8-24)14(18)25/h10,13H,4-9H2,1-3H3,(H2,18,25)(H2,19,20,21,22,23,27).
What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide?
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 17091030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).