1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea

C15H27N3O2S2 — CID 97072900

IUPAC1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCN(C)[C@H](CNC(=O)NCC[S@](=O)C(C)(C)C)c1cccs1
InChIInChI=1S/C15H27N3O2S2/c1-15(2,3)22(20)10-8-16-14(19)17-11-12(18(4)5)13-7-6-9-21-13/h6-7,9,12H,8,10-11H2,1-5H3,(H2,16,17,19)/t12-,22+/m1/s1
InChIKeyHBYRRXUQZSDPMU-IPQOISQHSA-N
MW345.53 g/mol
LogP2.20
Rot. Bonds7

About 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea

1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea (PubChem CID 97072900) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
PubChem CID97072900
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCN(C)[C@H](CNC(=O)NCC[S@](=O)C(C)(C)C)c1cccs1
InChIInChI=1S/C15H27N3O2S2/c1-15(2,3)22(20)10-8-16-14(19)17-11-12(18(4)5)13-7-6-9-21-13/h6-7,9,12H,8,10-11H2,1-5H3,(H2,16,17,19)/t12-,22+/m1/s1
InChIKeyHBYRRXUQZSDPMU-IPQOISQHSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea with MolForge

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Related Compounds

1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 97072899
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134291
2-amino-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 61266045
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 51710563
2-(tert-butylamino)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 47839911
2-amino-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
CID 76897072
3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid
CID 62230106
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]butanamide
CID 51072640
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 18588947
1-[(1-aminocyclohexyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 146133848
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 36870224
2-(aminomethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4,4-dimethylpentanamide
CID 107471836

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea (CID 97072900) is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea is CN(C)[C@H](CNC(=O)NCC[S@](=O)C(C)(C)C)c1cccs1.
What is the InChIKey of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The InChIKey is HBYRRXUQZSDPMU-IPQOISQHSA-N. The full InChI is InChI=1S/C15H27N3O2S2/c1-15(2,3)22(20)10-8-16-14(19)17-11-12(18(4)5)13-7-6-9-21-13/h6-7,9,12H,8,10-11H2,1-5H3,(H2,16,17,19)/t12-,22+/m1/s1.
What are the key properties of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea has a molecular weight of 345.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 97072900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).