1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea

C22H33N3OS — CID 142868106

IUPAC1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
SMILESCN(C(=O)NC1CCC(c2ccccc2)CC1)C1CCN(SC2CC2)CC1
InChIInChI=1S/C22H33N3OS/c1-24(20-13-15-25(16-14-20)27-21-11-12-21)22(26)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,18-21H,7-16H2,1H3,(H,23,26)
InChIKeyVGMPMGPEYCQKJL-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.63
Rot. Bonds5

About 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea

1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea (PubChem CID 142868106) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
PubChem CID142868106
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
SMILESCN(C(=O)NC1CCC(c2ccccc2)CC1)C1CCN(SC2CC2)CC1
InChIInChI=1S/C22H33N3OS/c1-24(20-13-15-25(16-14-20)27-21-11-12-21)22(26)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,18-21H,7-16H2,1H3,(H,23,26)
InChIKeyVGMPMGPEYCQKJL-UHFFFAOYSA-N
XLogP4.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
CID 10202250
methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
CID 88823916
1-methyl-1-(4-phenylcyclohexyl)-3-(1,3,4-thiadiazol-2-yl)urea
CID 75363597
1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1-(4-phenylcyclohexyl)urea
CID 51122102
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
CID 10206784
N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512
2-amino-2-methyl-N-(4-phenylcyclohexyl)butanamide
CID 79796546
N,N-dimethyl-3-[(4-phenylcyclohexyl)amino]propanamide
CID 60925916
3-amino-3-methyl-N-(4-phenylcyclohexyl)butanamide
CID 64683408
4-chloro-N-methyl-N-(4-phenylcyclohexyl)benzamide
CID 19381387
(2S)-2-amino-3-phenyl-N-(4-phenylcyclohexyl)propanamide
CID 119285391
4-[[cycloheptyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61201100

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea?
The IUPAC name of 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea (CID 142868106) is 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea?
The canonical SMILES for 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea is CN(C(=O)NC1CCC(c2ccccc2)CC1)C1CCN(SC2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea?
The InChIKey is VGMPMGPEYCQKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-24(20-13-15-25(16-14-20)27-21-11-12-21)22(26)23-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,18-21H,7-16H2,1H3,(H,23,26).
What are the key properties of 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea?
1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea has a molecular weight of 387.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylsulfanylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 142868106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).