1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea

C13H21N3OS — CID 63963555

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C13H21N3OS/c1-10(14)11-4-6-12(7-5-11)16-13(17)15-8-3-9-18-2/h4-7,10H,3,8-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyQDMXRXBBTDDHIN-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.58
Rot. Bonds6

About 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 63963555) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID63963555
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C13H21N3OS/c1-10(14)11-4-6-12(7-5-11)16-13(17)15-8-3-9-18-2/h4-7,10H,3,8-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyQDMXRXBBTDDHIN-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

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340704
1-[4-(1-aminoethyl)phenyl]-3-(2-methylsulfinylethyl)urea
CID 113480473
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N-propylacetamide
CID 61340044
1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115914169
1-[4-(1-aminoethyl)phenyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 106049607
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[4-(1-aminoethyl)phenyl]-3-(1-ethylpyrazol-4-yl)urea
CID 61339861
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
CID 79558826
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea (CID 63963555) is 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is QDMXRXBBTDDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(14)11-4-6-12(7-5-11)16-13(17)15-8-3-9-18-2/h4-7,10H,3,8-9,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)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 1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 63963555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).