1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea

C16H27N3OS — CID 115986998

IUPAC1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1cccc(NC(=O)N(C)CCSC)c1
InChIInChI=1S/C16H27N3OS/c1-5-9-17-13(2)14-7-6-8-15(12-14)18-16(20)19(3)10-11-21-4/h6-8,12-13,17H,5,9-11H2,1-4H3,(H,18,20)
InChIKeyJVPMQJGRXUJYSD-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.57
Rot. Bonds8

About 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea

1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea (PubChem CID 115986998) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
PubChem CID115986998
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1cccc(NC(=O)N(C)CCSC)c1
InChIInChI=1S/C16H27N3OS/c1-5-9-17-13(2)14-7-6-8-15(12-14)18-16(20)19(3)10-11-21-4/h6-8,12-13,17H,5,9-11H2,1-4H3,(H,18,20)
InChIKeyJVPMQJGRXUJYSD-UHFFFAOYSA-N
XLogP3.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-1-methyl-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 61339846
1-(2-ethoxyethyl)-3-[3-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 81043707
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
1-(2-ethoxyethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 81062754
1-(2-methylbutan-2-yl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 61340529
3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
N-[3-[1-(3-ethylsulfanylpropylamino)ethyl]phenyl]acetamide
CID 115900103
1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea
CID 61339498
1-(3-methoxypropyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 63008742
2-methyl-N-[3-[1-(propylamino)ethyl]phenyl]furan-3-carboxamide
CID 43507889
3-[3-[1-(ethylamino)ethyl]phenyl]-1-(1-methoxypropan-2-yl)-1-methylurea
CID 61455487
N-[3-[1-(propylamino)ethyl]phenyl]ethanesulfonamide
CID 43508153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea?
The IUPAC name of 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea (CID 115986998) is 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea is CCCNC(C)c1cccc(NC(=O)N(C)CCSC)c1.
What is the InChIKey of 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea?
The InChIKey is JVPMQJGRXUJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-5-9-17-13(2)14-7-6-8-15(12-14)18-16(20)19(3)10-11-21-4/h6-8,12-13,17H,5,9-11H2,1-4H3,(H,18,20).
What are the key properties of 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea?
1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea has a molecular weight of 309.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea is sourced from PubChem (CID 115986998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).