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

C16H21N3OS — CID 61475916

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2ccc(C(C)N)cc2)s1
InChIInChI=1S/C16H21N3OS/c1-10-4-9-15(21-10)12(3)18-16(20)19-14-7-5-13(6-8-14)11(2)17/h4-9,11-12H,17H2,1-3H3,(H2,18,19,20)
InChIKeyWALAFKBMKIYTLX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.96
Rot. Bonds4

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

1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 61475916) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID61475916
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)Nc2ccc(C(C)N)cc2)s1
InChIInChI=1S/C16H21N3OS/c1-10-4-9-15(21-10)12(3)18-16(20)19-14-7-5-13(6-8-14)11(2)17/h4-9,11-12H,17H2,1-3H3,(H2,18,19,20)
InChIKeyWALAFKBMKIYTLX-UHFFFAOYSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 61471421
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-[4-(4-methylsulfonylphenoxy)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86882315
1-methyl-3-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenyl]urea
CID 43744393
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86875039
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471631

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (CID 61475916) is 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc(C(C)NC(=O)Nc2ccc(C(C)N)cc2)s1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is WALAFKBMKIYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-4-9-15(21-10)12(3)18-16(20)19-14-7-5-13(6-8-14)11(2)17/h4-9,11-12H,17H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 303.43 g/mol, XLogP of 3.96, 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-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 61475916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).