1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea

C15H22N4OS — CID 51894413

IUPAC1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESCN(C)[C@@H](CNC(=O)NCc1cccs1)c1cccn1C
InChIInChI=1S/C15H22N4OS/c1-18(2)14(13-7-4-8-19(13)3)11-17-15(20)16-10-12-6-5-9-21-12/h4-9,14H,10-11H2,1-3H3,(H2,16,17,20)/t14-/m0/s1
InChIKeyJJCALFFNBJBIKO-AWEZNQCLSA-N
MW306.44 g/mol
LogP2.19
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea

1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 51894413) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID51894413
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESCN(C)[C@@H](CNC(=O)NCc1cccs1)c1cccn1C
InChIInChI=1S/C15H22N4OS/c1-18(2)14(13-7-4-8-19(13)3)11-17-15(20)16-10-12-6-5-9-21-12/h4-9,14H,10-11H2,1-3H3,(H2,16,17,20)/t14-/m0/s1
InChIKeyJJCALFFNBJBIKO-AWEZNQCLSA-N
XLogP2.19
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
CID 71780322
1-cyclohexyl-3-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 51894409
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 93486036
1-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)urea
CID 97416736
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(thiophen-2-ylmethyl)urea
CID 111503737
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42219112
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
1-[(2S)-2-(furan-2-yl)-2-methoxyethyl]-3-(thiophen-2-ylmethyl)urea
CID 99876553
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea (CID 51894413) is 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea is CN(C)[C@@H](CNC(=O)NCc1cccs1)c1cccn1C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is JJCALFFNBJBIKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-18(2)14(13-7-4-8-19(13)3)11-17-15(20)16-10-12-6-5-9-21-12/h4-9,14H,10-11H2,1-3H3,(H2,16,17,20)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea?
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 306.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 51894413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).