1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea

C17H26N4S — CID 3301279

IUPAC1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea
SMILESCCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1
InChIInChI=1S/C17H26N4S/c1-4-17(2,3)13-7-9-14(10-8-13)20-21-16(22)19-15-6-5-11-18-12-15/h5-6,11-13H,4,7-10H2,1-3H3,(H2,19,21,22)/b20-14-
InChIKeyILRLMHZVQOFSEQ-ZHZULCJRSA-N
MW318.49 g/mol
LogP4.35
Rot. Bonds4

About 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea

1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea (PubChem CID 3301279) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea
PubChem CID3301279
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea
SMILESCCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1
InChIInChI=1S/C17H26N4S/c1-4-17(2,3)13-7-9-14(10-8-13)20-21-16(22)19-15-6-5-11-18-12-15/h5-6,11-13H,4,7-10H2,1-3H3,(H2,19,21,22)/b20-14-
InChIKeyILRLMHZVQOFSEQ-ZHZULCJRSA-N
XLogP4.35
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
N-benzyl-N-isopropyl-N'-3-pyridinylthiourea
CID 715438
1-(4-Tert-butylphenyl)-3-(3-pyridinylmethyl)thiourea
CID 2730137
N-[4-(tert-butyl)phenyl]-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 2730134
1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 6810304
3-AP-Me, >=98% (HPLC)
CID 44235406
4-((2-ME-3-PH-2-Propenylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 9615546
N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
CID 2725474
1-(2-fluorophenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]isothiourea
CID 46799632
1-(2-fluorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 70686063

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea (CID 3301279) is 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea is CCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1.
What is the InChIKey of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea?
The InChIKey is ILRLMHZVQOFSEQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H26N4S/c1-4-17(2,3)13-7-9-14(10-8-13)20-21-16(22)19-15-6-5-11-18-12-15/h5-6,11-13H,4,7-10H2,1-3H3,(H2,19,21,22)/b20-14-.
What are the key properties of 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea?
1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea has a molecular weight of 318.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 3301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).