1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea

C16H24N4S — CID 3323342

IUPAC1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea
SMILESCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1
InChIInChI=1S/C16H24N4S/c1-16(2,3)12-6-8-13(9-7-12)19-20-15(21)18-14-5-4-10-17-11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20,21)/b19-13-
InChIKeyXXQFUALXHWDNKJ-UYRXBGFRSA-N
MW304.46 g/mol
LogP3.96
Rot. Bonds2

About 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea

1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea (PubChem CID 3323342) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea
PubChem CID3323342
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea
SMILESCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1
InChIInChI=1S/C16H24N4S/c1-16(2,3)12-6-8-13(9-7-12)19-20-15(21)18-14-5-4-10-17-11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20,21)/b19-13-
InChIKeyXXQFUALXHWDNKJ-UYRXBGFRSA-N
XLogP3.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.96
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-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea (CID 3323342) is 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea is CC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1.
What is the InChIKey of 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea?
The InChIKey is XXQFUALXHWDNKJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H24N4S/c1-16(2,3)12-6-8-13(9-7-12)19-20-15(21)18-14-5-4-10-17-11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,18,20,21)/b19-13-.
What are the key properties of 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea?
1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea has a molecular weight of 304.46 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexylidene)amino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 3323342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).