1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea

C15H24N6OS — CID 125179432

IUPAC1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@@H](c2sccc2C)N(C)C)nn1
InChIInChI=1S/C15H24N6OS/c1-5-7-21-10-13(18-19-21)17-15(22)16-9-12(20(3)4)14-11(2)6-8-23-14/h6,8,10,12H,5,7,9H2,1-4H3,(H2,16,17,22)/t12-/m0/s1
InChIKeyZEYLLKVITSUTMV-LBPRGKRZSA-N
MW336.47 g/mol
LogP2.48
Rot. Bonds7

About 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea

1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea (PubChem CID 125179432) has the molecular formula C15H24N6OS and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea
PubChem CID125179432
Molecular FormulaC15H24N6OS
Molecular Weight336.47 g/mol
Exact Mass336.17
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@@H](c2sccc2C)N(C)C)nn1
InChIInChI=1S/C15H24N6OS/c1-5-7-21-10-13(18-19-21)17-15(22)16-9-12(20(3)4)14-11(2)6-8-23-14/h6,8,10,12H,5,7,9H2,1-4H3,(H2,16,17,22)/t12-/m0/s1
InChIKeyZEYLLKVITSUTMV-LBPRGKRZSA-N
XLogP2.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97116216
N-[3-[[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 125157933
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 126433139
N-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
CID 95127765
N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
CID 70719444
3-(dimethylamino)-3-(3-methylthiophen-2-yl)propanoic acid
CID 64526594
N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 56885380
N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
CID 50958954
1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 72872016
(3-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methanone
CID 114963774
2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]-N-(1-propyltriazol-4-yl)acetamide
CID 29002537
3-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 125436046

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea (CID 125179432) is 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea is CCCn1cc(NC(=O)NC[C@@H](c2sccc2C)N(C)C)nn1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea?
The InChIKey is ZEYLLKVITSUTMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N6OS/c1-5-7-21-10-13(18-19-21)17-15(22)16-9-12(20(3)4)14-11(2)6-8-23-14/h6,8,10,12H,5,7,9H2,1-4H3,(H2,16,17,22)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea?
1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea has a molecular weight of 336.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1-propyltriazol-4-yl)urea is sourced from PubChem (CID 125179432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).