1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea

C15H18ClN3OS — CID 61471421

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
SMILESCC(N)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H18ClN3OS/c1-9(17)11-3-5-12(6-4-11)19-15(20)18-10(2)13-7-8-14(16)21-13/h3-10H,17H2,1-2H3,(H2,18,19,20)
InChIKeyYITXYNGMSQNXSR-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea

1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea (PubChem CID 61471421) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
PubChem CID61471421
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
SMILESCC(N)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H18ClN3OS/c1-9(17)11-3-5-12(6-4-11)19-15(20)18-10(2)13-7-8-14(16)21-13/h3-10H,17H2,1-2H3,(H2,18,19,20)
InChIKeyYITXYNGMSQNXSR-UHFFFAOYSA-N
XLogP4.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 61475916
1-(3-chlorophenyl)-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17181664
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[4-(dimethylamino)-3-methylphenyl]urea
CID 78877832
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 17181717
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
(2R)-2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutanamide
CID 103928730
2-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 107903709
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-dihydroxybenzamide
CID 103749027

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea (CID 61471421) is 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea is CC(N)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
The InChIKey is YITXYNGMSQNXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9(17)11-3-5-12(6-4-11)19-15(20)18-10(2)13-7-8-14(16)21-13/h3-10H,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea has a molecular weight of 323.85 g/mol, XLogP of 4.30, 4 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-[1-(5-chlorothiophen-2-yl)ethyl]urea is sourced from PubChem (CID 61471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).