1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea

C12H19N3OS — CID 43744307

IUPAC1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NCCCSC)cc1
InChIInChI=1S/C12H19N3OS/c1-13-12(16)15-11-6-4-10(5-7-11)14-8-3-9-17-2/h4-7,14H,3,8-9H2,1-2H3,(H2,13,15,16)
InChIKeyLYBDZZRZEASDOF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.60
Rot. Bonds6

About 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea

1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea (PubChem CID 43744307) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
PubChem CID43744307
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NCCCSC)cc1
InChIInChI=1S/C12H19N3OS/c1-13-12(16)15-11-6-4-10(5-7-11)14-8-3-9-17-2/h4-7,14H,3,8-9H2,1-2H3,(H2,13,15,16)
InChIKeyLYBDZZRZEASDOF-UHFFFAOYSA-N
XLogP2.60
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
N-[4-(3-methylsulfanylpropylamino)phenyl]cyclopropanecarboxamide
CID 28660474
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033
1-[4-[2-(tert-butylamino)ethylamino]phenyl]-3-methylurea
CID 107445245
2-methoxy-N-[4-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087575
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
N-cyclopropyl-4-(3-methylsulfanylpropylamino)benzamide
CID 43687486
1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115914169
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
CID 43744305

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea (CID 43744307) is 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea is CNC(=O)Nc1ccc(NCCCSC)cc1.
What is the InChIKey of 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea?
The InChIKey is LYBDZZRZEASDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-13-12(16)15-11-6-4-10(5-7-11)14-8-3-9-17-2/h4-7,14H,3,8-9H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea?
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea has a molecular weight of 253.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea is sourced from PubChem (CID 43744307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).