1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C18H29N3O2S3 — CID 100689630

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCCSC2CCCCC2)c1)S(C)(=O)=O
InChIInChI=1S/C18H29N3O2S3/c1-21(26(2,22)23)16-9-6-8-15(14-16)20-18(24)19-12-7-13-25-17-10-4-3-5-11-17/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H2,19,20,24)
InChIKeyUJEAEXWAPAPJLO-UHFFFAOYSA-N
MW415.65 g/mol
LogP3.82
Rot. Bonds8

About 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100689630) has the molecular formula C18H29N3O2S3 and a molecular weight of 415.65 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100689630
Molecular FormulaC18H29N3O2S3
Molecular Weight415.65 g/mol
Exact Mass415.14
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCCCSC2CCCCC2)c1)S(C)(=O)=O
InChIInChI=1S/C18H29N3O2S3/c1-21(26(2,22)23)16-9-6-8-15(14-16)20-18(24)19-12-7-13-25-17-10-4-3-5-11-17/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H2,19,20,24)
InChIKeyUJEAEXWAPAPJLO-UHFFFAOYSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
N-[3-[methyl(methylsulfonyl)amino]phenyl]cyclopentanecarboxamide
CID 56921673
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100689630) is 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is CN(c1cccc(NC(=S)NCCCSC2CCCCC2)c1)S(C)(=O)=O.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is UJEAEXWAPAPJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S3/c1-21(26(2,22)23)16-9-6-8-15(14-16)20-18(24)19-12-7-13-25-17-10-4-3-5-11-17/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 415.65 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).