1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea

C22H27N3S — CID 4225121

IUPAC1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
SMILESS=C(NN=C(Cc1ccccc1)Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H27N3S/c26-22(23-20-14-8-3-9-15-20)25-24-21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,23,25,26)
InChIKeyVWYOBCDHFITHJA-UHFFFAOYSA-N
MW365.55 g/mol
LogP4.62
Rot. Bonds6

About 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea

1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea (PubChem CID 4225121) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
PubChem CID4225121
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
SMILESS=C(NN=C(Cc1ccccc1)Cc1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H27N3S/c26-22(23-20-14-8-3-9-15-20)25-24-21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,23,25,26)
InChIKeyVWYOBCDHFITHJA-UHFFFAOYSA-N
XLogP4.62
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.62
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-(1,3-diphenylpropan-2-ylideneamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea (CID 4225121) is 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea is S=C(NN=C(Cc1ccccc1)Cc1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea?
The InChIKey is VWYOBCDHFITHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c26-22(23-20-14-8-3-9-15-20)25-24-21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H2,23,25,26).
What are the key properties of 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea?
1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea has a molecular weight of 365.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea is sourced from PubChem (CID 4225121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).