1,1,3,3-tetracyclohexylthiourea

C25H44N2S — CID 12935848

IUPAC1,1,3,3-tetracyclohexylthiourea
SMILESS=C(N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H44N2S/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24H,1-20H2
InChIKeyTVHNLHDFHIHBRL-UHFFFAOYSA-N
MW404.71 g/mol
LogP7.21
Rot. Bonds4

About 1,1,3,3-tetracyclohexylthiourea

1,1,3,3-tetracyclohexylthiourea (PubChem CID 12935848) has the molecular formula C25H44N2S and a molecular weight of 404.71 g/mol. Its IUPAC name is 1,1,3,3-tetracyclohexylthiourea.

Molecular Properties

Compound Name1,1,3,3-tetracyclohexylthiourea
PubChem CID12935848
Molecular FormulaC25H44N2S
Molecular Weight404.71 g/mol
Exact Mass404.32
IUPAC Name1,1,3,3-tetracyclohexylthiourea
SMILESS=C(N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H44N2S/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24H,1-20H2
InChIKeyTVHNLHDFHIHBRL-UHFFFAOYSA-N
XLogP7.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide
CID 173360149
1-N',1-N'-di(cyclobutyl)-1-N,1-N-dicyclohexylethene-1,1-diamine
CID 20530659
1,1,3,3-tetracyclohexylselenourea
CID 134917279
N,N-dicyclohexylcyclobutanecarboxamide
CID 841777
dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate
CID 159574722
CID 87476940
CID 87476940
1,1,3,3-tetracyclopentylguanidine
CID 68836452
N-cycloheptyl-N-methylcarbamothioyl chloride
CID 21434274
potassium N-cyclohexyl-N-methylcarbamodithioate
CID 139703213
1-cyclopentyl-1-ethylthiourea
CID 43541105
3-butyl-1,1-dicyclohexylthiourea
CID 5219078
cyclohexyl-(2-methylidenecyclohexyl)carbamodithioic acid
CID 151798740

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetracyclohexylthiourea?
The IUPAC name of 1,1,3,3-tetracyclohexylthiourea (CID 12935848) is 1,1,3,3-tetracyclohexylthiourea.
What is the SMILES notation for 1,1,3,3-tetracyclohexylthiourea?
The canonical SMILES for 1,1,3,3-tetracyclohexylthiourea is S=C(N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1,3,3-tetracyclohexylthiourea?
The InChIKey is TVHNLHDFHIHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2S/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24H,1-20H2.
What are the key properties of 1,1,3,3-tetracyclohexylthiourea?
1,1,3,3-tetracyclohexylthiourea has a molecular weight of 404.71 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetracyclohexylthiourea is sourced from PubChem (CID 12935848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).