1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea

C12H22N2O2S — CID 129434504

IUPAC1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
SMILESC#C[C@H](NC(=O)NCC[C@@H](C)[S@@](C)=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-6-11(9(2)3)14-12(15)13-8-7-10(4)17(5)16/h1,9-11H,7-8H2,2-5H3,(H2,13,14,15)/t10-,11+,17-/m1/s1
InChIKeyARSYHOYBHQGDHK-VGTOOOLASA-N
MW258.39 g/mol
LogP1.10
Rot. Bonds6

About 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea

1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea (PubChem CID 129434504) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea.

Molecular Properties

Compound Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
PubChem CID129434504
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
SMILESC#C[C@H](NC(=O)NCC[C@@H](C)[S@@](C)=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-6-11(9(2)3)14-12(15)13-8-7-10(4)17(5)16/h1,9-11H,7-8H2,2-5H3,(H2,13,14,15)/t10-,11+,17-/m1/s1
InChIKeyARSYHOYBHQGDHK-VGTOOOLASA-N
XLogP1.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
CID 100690270
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
CID 104866571
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
N-(3-methylsulfinylbutyl)piperidine-1-carboxamide
CID 116657935
3-amino-4,4-dimethyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490479
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea?
The IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea (CID 129434504) is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea.
What is the SMILES notation for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea?
The canonical SMILES for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea is C#C[C@H](NC(=O)NCC[C@@H](C)[S@@](C)=O)C(C)C.
What is the InChIKey of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea?
The InChIKey is ARSYHOYBHQGDHK-VGTOOOLASA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-6-11(9(2)3)14-12(15)13-8-7-10(4)17(5)16/h1,9-11H,7-8H2,2-5H3,(H2,13,14,15)/t10-,11+,17-/m1/s1.
What are the key properties of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea?
1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea has a molecular weight of 258.39 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea is sourced from PubChem (CID 129434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).