ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

C14H29N3S — CID 46897918

IUPACethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea
SMILESCC.CCCCCCC1CCC/C1=N\NC(N)=S
InChIInChI=1S/C12H23N3S.C2H6/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16;1-2/h10H,2-9H2,1H3,(H3,13,15,16);1-2H3/b14-11+;
InChIKeyLLTQKWVJATZBSY-JHGYPSGKSA-N
MW271.47 g/mol
LogP3.97
Rot. Bonds6

About ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea

ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea (PubChem CID 46897918) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea.

Molecular Properties

Compound Nameethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea
PubChem CID46897918
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Nameethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea
SMILESCC.CCCCCCC1CCC/C1=N\NC(N)=S
InChIInChI=1S/C12H23N3S.C2H6/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16;1-2/h10H,2-9H2,1H3,(H3,13,15,16);1-2H3/b14-11+;
InChIKeyLLTQKWVJATZBSY-JHGYPSGKSA-N
XLogP3.97
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea?
The IUPAC name of ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea (CID 46897918) is ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea.
What is the SMILES notation for ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea?
The canonical SMILES for ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea is CC.CCCCCCC1CCC/C1=N\NC(N)=S.
What is the InChIKey of ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea?
The InChIKey is LLTQKWVJATZBSY-JHGYPSGKSA-N. The full InChI is InChI=1S/C12H23N3S.C2H6/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16;1-2/h10H,2-9H2,1H3,(H3,13,15,16);1-2H3/b14-11+;.
What are the key properties of ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea?
ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea has a molecular weight of 271.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-(2-hexylcyclopentylidene)amino]thiourea is sourced from PubChem (CID 46897918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).