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

C16H21N3OS — CID 62056596

IUPAC1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCNC(C)c1ccc(NC(=O)NCc2ccc(C)s2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-4-9-15(21-11)10-18-16(20)19-14-7-5-13(6-8-14)12(2)17-3/h4-9,12,17H,10H2,1-3H3,(H2,18,19,20)
InChIKeyIIIIAXCSTZWQMQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.66
Rot. Bonds5

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

1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 62056596) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID62056596
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCNC(C)c1ccc(NC(=O)NCc2ccc(C)s2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-4-9-15(21-11)10-18-16(20)19-14-7-5-13(6-8-14)12(2)17-3/h4-9,12,17H,10H2,1-3H3,(H2,18,19,20)
InChIKeyIIIIAXCSTZWQMQ-UHFFFAOYSA-N
XLogP3.66
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
CID 62524269
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 106407539
1-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47248492
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 64598884
N-ethyl-2-[[4-[1-(methylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61341674
1-[4-[1-(methylamino)ethyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 61339817
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
1-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
N-[4-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507580
N-cyclopropyl-2-[[4-[1-(methylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61340222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea (CID 62056596) is 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea is CNC(C)c1ccc(NC(=O)NCc2ccc(C)s2)cc1.
What is the InChIKey of 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is IIIIAXCSTZWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-4-9-15(21-11)10-18-16(20)19-14-7-5-13(6-8-14)12(2)17-3/h4-9,12,17H,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 303.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 62056596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).