[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea

C14H23N3OS — CID 115725626

IUPAC[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
SMILESCCSCC(C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H23N3OS/c1-4-19-9-10(2)16-11(3)12-5-7-13(8-6-12)17-14(15)18/h5-8,10-11,16H,4,9H2,1-3H3,(H3,15,17,18)
InChIKeyTYQYDVLKMUOMJW-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.97
Rot. Bonds7

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

[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea (PubChem CID 115725626) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
PubChem CID115725626
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
SMILESCCSCC(C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H23N3OS/c1-4-19-9-10(2)16-11(3)12-5-7-13(8-6-12)17-14(15)18/h5-8,10-11,16H,4,9H2,1-3H3,(H3,15,17,18)
InChIKeyTYQYDVLKMUOMJW-UHFFFAOYSA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
CID 115725242
N-[1-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea
CID 63945914
1-ethylsulfanyl-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 113247045
methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
CID 43786771
[4-[1-(1-pyridin-4-ylethylamino)ethyl]phenyl]urea
CID 43750014
[4-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]phenyl]urea
CID 63983873
[4-[1-(2,2-dimethylbutylamino)ethyl]phenyl]urea
CID 103699485
N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115776767

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea (CID 115725626) is [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea is CCSCC(C)NC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea?
The InChIKey is TYQYDVLKMUOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-4-19-9-10(2)16-11(3)12-5-7-13(8-6-12)17-14(15)18/h5-8,10-11,16H,4,9H2,1-3H3,(H3,15,17,18).
What are the key properties of [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea?
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea has a molecular weight of 281.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea is sourced from PubChem (CID 115725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).