methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate

C13H22N2O2S2 — CID 155017531

IUPACmethane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
SMILESC.COS(=O)CCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2O2S2.CH4/c1-10-4-6-11(7-5-10)14-12(17)13-8-3-9-18(15)16-2;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,17);1H4
InChIKeyIIPUGMMTARMMBQ-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.62
Rot. Bonds6

About methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate

methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate (PubChem CID 155017531) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate.

Molecular Properties

Compound Namemethane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
PubChem CID155017531
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Namemethane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
SMILESC.COS(=O)CCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2O2S2.CH4/c1-10-4-6-11(7-5-10)14-12(17)13-8-3-9-18(15)16-2;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,17);1H4
InChIKeyIIPUGMMTARMMBQ-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
CID 24905947
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
CID 134471129
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate?
The IUPAC name of methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate (CID 155017531) is methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate.
What is the SMILES notation for methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate?
The canonical SMILES for methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate is C.COS(=O)CCCNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate?
The InChIKey is IIPUGMMTARMMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2.CH4/c1-10-4-6-11(7-5-10)14-12(17)13-8-3-9-18(15)16-2;/h4-7H,3,8-9H2,1-2H3,(H2,13,14,17);1H4.
What are the key properties of methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate?
methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate has a molecular weight of 302.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate is sourced from PubChem (CID 155017531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).