[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea

C15H30N4S — CID 144696344

IUPAC[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea
SMILESC/C=C(\N)NCC1(CC)CC(NC(N)=S)CC(C)(C)C1
InChIInChI=1S/C15H30N4S/c1-5-12(16)18-10-15(6-2)8-11(19-13(17)20)7-14(3,4)9-15/h5,11,18H,6-10,16H2,1-4H3,(H3,17,19,20)/b12-5+
InChIKeyBYINTUXGOPGTPE-LFYBBSHMSA-N
MW298.50 g/mol
LogP2.20
Rot. Bonds5

About [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea

[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea (PubChem CID 144696344) has the molecular formula C15H30N4S and a molecular weight of 298.50 g/mol. Its IUPAC name is [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea
PubChem CID144696344
Molecular FormulaC15H30N4S
Molecular Weight298.50 g/mol
Exact Mass298.22
IUPAC Name[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea
SMILESC/C=C(\N)NCC1(CC)CC(NC(N)=S)CC(C)(C)C1
InChIInChI=1S/C15H30N4S/c1-5-12(16)18-10-15(6-2)8-11(19-13(17)20)7-14(3,4)9-15/h5,11,18H,6-10,16H2,1-4H3,(H3,17,19,20)/b12-5+
InChIKeyBYINTUXGOPGTPE-LFYBBSHMSA-N
XLogP2.20
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea?
The IUPAC name of [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea (CID 144696344) is [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea.
What is the SMILES notation for [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea?
The canonical SMILES for [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea is C/C=C(\N)NCC1(CC)CC(NC(N)=S)CC(C)(C)C1.
What is the InChIKey of [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea?
The InChIKey is BYINTUXGOPGTPE-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H30N4S/c1-5-12(16)18-10-15(6-2)8-11(19-13(17)20)7-14(3,4)9-15/h5,11,18H,6-10,16H2,1-4H3,(H3,17,19,20)/b12-5+.
What are the key properties of [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea?
[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea has a molecular weight of 298.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 144696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).