1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea

C16H20N4O2S — CID 69142316

IUPAC1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
SMILESCC[C@@H](N)C(=O)NNC(=O)NCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-13(17)15(21)19-20-16(22)18-10-11-5-7-12(8-6-11)14-4-3-9-23-14/h3-9,13H,2,10,17H2,1H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1
InChIKeyNQFMJCOVLGASHO-CYBMUJFWSA-N
MW332.43 g/mol
LogP1.98
Rot. Bonds5

About 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea

1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea (PubChem CID 69142316) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
PubChem CID69142316
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
SMILESCC[C@@H](N)C(=O)NNC(=O)NCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-13(17)15(21)19-20-16(22)18-10-11-5-7-12(8-6-11)14-4-3-9-23-14/h3-9,13H,2,10,17H2,1H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1
InChIKeyNQFMJCOVLGASHO-CYBMUJFWSA-N
XLogP1.98
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-thiophen-2-ylphenyl)methyl]acetamide
CID 146105331
1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
CID 58917863
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
(2S)-2-amino-N-(thiophen-3-ylmethyl)butanamide
CID 79023085
1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 167917201
4-[2-amino-3-(ethylamino)-3-oxopropyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 76625451
2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
CID 2738305
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 43709179
(2S)-2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 79024579

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea?
The IUPAC name of 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea (CID 69142316) is 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea?
The canonical SMILES for 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea is CC[C@@H](N)C(=O)NNC(=O)NCc1ccc(-c2cccs2)cc1.
What is the InChIKey of 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea?
The InChIKey is NQFMJCOVLGASHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-13(17)15(21)19-20-16(22)18-10-11-5-7-12(8-6-11)14-4-3-9-23-14/h3-9,13H,2,10,17H2,1H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1.
What are the key properties of 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea?
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea has a molecular weight of 332.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea is sourced from PubChem (CID 69142316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).