1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea

C14H27N3S — CID 5056939

IUPAC1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea
SMILESCCCC(CCC)=NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-3-8-13(9-4-2)16-17-14(18)15-12-10-6-5-7-11-12/h12H,3-11H2,1-2H3,(H2,15,17,18)
InChIKeyAKNPMQIIDGRAAZ-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.74
Rot. Bonds6

About 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea

1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea (PubChem CID 5056939) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea
PubChem CID5056939
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea
SMILESCCCC(CCC)=NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-3-8-13(9-4-2)16-17-14(18)15-12-10-6-5-7-11-12/h12H,3-11H2,1-2H3,(H2,15,17,18)
InChIKeyAKNPMQIIDGRAAZ-UHFFFAOYSA-N
XLogP3.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea (CID 5056939) is 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea is CCCC(CCC)=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea?
The InChIKey is AKNPMQIIDGRAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-3-8-13(9-4-2)16-17-14(18)15-12-10-6-5-7-11-12/h12H,3-11H2,1-2H3,(H2,15,17,18).
What are the key properties of 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea?
1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea has a molecular weight of 269.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(heptan-4-ylideneamino)thiourea is sourced from PubChem (CID 5056939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).