1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine

C18H27N3OS — CID 88856563

IUPAC1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine
SMILESC/N=C(\N)NC(C=O)(CSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H27N3OS/c1-20-17(19)21-18(13-22,12-15-8-4-2-5-9-15)14-23-16-10-6-3-7-11-16/h3,6-7,10-11,13,15H,2,4-5,8-9,12,14H2,1H3,(H3,19,20,21)
InChIKeyUHRRZARHQCEMMU-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.22
Rot. Bonds7

About 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine

1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine (PubChem CID 88856563) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine
PubChem CID88856563
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine
SMILESC/N=C(\N)NC(C=O)(CSc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H27N3OS/c1-20-17(19)21-18(13-22,12-15-8-4-2-5-9-15)14-23-16-10-6-3-7-11-16/h3,6-7,10-11,13,15H,2,4-5,8-9,12,14H2,1H3,(H3,19,20,21)
InChIKeyUHRRZARHQCEMMU-UHFFFAOYSA-N
XLogP3.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine (CID 88856563) is 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine is C/N=C(\N)NC(C=O)(CSc1ccccc1)CC1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine?
The InChIKey is UHRRZARHQCEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-20-17(19)21-18(13-22,12-15-8-4-2-5-9-15)14-23-16-10-6-3-7-11-16/h3,6-7,10-11,13,15H,2,4-5,8-9,12,14H2,1H3,(H3,19,20,21).
What are the key properties of 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine?
1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine has a molecular weight of 333.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2-formyl-3-phenylsulfanylpropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 88856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).