1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C26H36N2OS — CID 68631998

IUPAC1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H36N2OS/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-26(29)28-25(20-12-7-5-8-13-20)30-21-14-9-6-10-15-21/h6,9-11,14-20,25H,5,7-8,12-13H2,1-4H3,(H2,27,28,29)
InChIKeyINHWIMGBFJUEBT-UHFFFAOYSA-N
MW424.65 g/mol
LogP7.75
Rot. Bonds7

About 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 68631998) has the molecular formula C26H36N2OS and a molecular weight of 424.65 g/mol. Its IUPAC name is 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID68631998
Molecular FormulaC26H36N2OS
Molecular Weight424.65 g/mol
Exact Mass424.25
IUPAC Name1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H36N2OS/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-26(29)28-25(20-12-7-5-8-13-20)30-21-14-9-6-10-15-21/h6,9-11,14-20,25H,5,7-8,12-13H2,1-4H3,(H2,27,28,29)
InChIKeyINHWIMGBFJUEBT-UHFFFAOYSA-N
XLogP7.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68632761
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2-cyclopropyl-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]acetic acid
CID 62711201
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
1-[2,6-di(propan-2-yl)phenyl]-3-(3-phenylcyclohexyl)urea
CID 19935050
2-[acetyl(cyclohexyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113159574
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea
CID 68631753
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
3-cyclopentyl-2-phenylsulfanylbutanoate
CID 57373596

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 68631998) is 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is INHWIMGBFJUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2OS/c1-18(2)22-16-11-17-23(19(3)4)24(22)27-26(29)28-25(20-12-7-5-8-13-20)30-21-14-9-6-10-15-21/h6,9-11,14-20,25H,5,7-8,12-13H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 424.65 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 68631998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).