1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea

C18H27N3S — CID 4171246

IUPAC1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea
SMILESCCCC1CCC(=NNC(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-2-6-15-9-11-17(12-10-15)20-21-18(22)19-14-13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,19,21,22)/b20-17-
InChIKeyMGVCRIARJDLWPT-JZJYNLBNSA-N
MW317.50 g/mol
LogP4.04
Rot. Bonds6

About 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea

1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea (PubChem CID 4171246) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea
PubChem CID4171246
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea
SMILESCCCC1CCC(=NNC(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-2-6-15-9-11-17(12-10-15)20-21-18(22)19-14-13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,19,21,22)/b20-17-
InChIKeyMGVCRIARJDLWPT-JZJYNLBNSA-N
XLogP4.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.04
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-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea (CID 4171246) is 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea is CCCC1CCC(=NNC(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea?
The InChIKey is MGVCRIARJDLWPT-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H27N3S/c1-2-6-15-9-11-17(12-10-15)20-21-18(22)19-14-13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,19,21,22)/b20-17-.
What are the key properties of 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea?
1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea has a molecular weight of 317.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 4171246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).