[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea

C13H21N3OS — CID 113349040

IUPAC[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
SMILESCSC(C)CNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H21N3OS/c1-9(18-3)8-15-10(2)11-4-6-12(7-5-11)16-13(14)17/h4-7,9-10,15H,8H2,1-3H3,(H3,14,16,17)
InChIKeyOKQCSKQJBXYTFE-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.58
Rot. Bonds6

About [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea

[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea (PubChem CID 113349040) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
PubChem CID113349040
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
SMILESCSC(C)CNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H21N3OS/c1-9(18-3)8-15-10(2)11-4-6-12(7-5-11)16-13(14)17/h4-7,9-10,15H,8H2,1-3H3,(H3,14,16,17)
InChIKeyOKQCSKQJBXYTFE-UHFFFAOYSA-N
XLogP2.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]phenyl]urea
CID 63983873
[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea
CID 104926294
[4-[1-[2-(dimethylamino)ethylamino]ethyl]phenyl]urea
CID 43754835
[4-[1-(cyclobutylmethylamino)ethyl]phenyl]urea
CID 43775240
[4-[1-(2,2-dimethylbutylamino)ethyl]phenyl]urea
CID 103699485
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenyl]urea
CID 103903124
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea (CID 113349040) is [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea is CSC(C)CNC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea?
The InChIKey is OKQCSKQJBXYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(18-3)8-15-10(2)11-4-6-12(7-5-11)16-13(14)17/h4-7,9-10,15H,8H2,1-3H3,(H3,14,16,17).
What are the key properties of [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea?
[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea has a molecular weight of 267.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea is sourced from PubChem (CID 113349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).