3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide

C16H20N4O2S — CID 87017452

IUPAC3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)NC1(C#N)CCSC1)NC(N)=O
InChIInChI=1S/C16H20N4O2S/c1-11-4-2-3-5-12(11)13(19-15(18)22)8-14(21)20-16(9-17)6-7-23-10-16/h2-5,13H,6-8,10H2,1H3,(H,20,21)(H3,18,19,22)
InChIKeyQWNVCILLQXSFKH-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.61
Rot. Bonds5

About 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide

3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide (PubChem CID 87017452) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide
PubChem CID87017452
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)NC1(C#N)CCSC1)NC(N)=O
InChIInChI=1S/C16H20N4O2S/c1-11-4-2-3-5-12(11)13(19-15(18)22)8-14(21)20-16(9-17)6-7-23-10-16/h2-5,13H,6-8,10H2,1H3,(H,20,21)(H3,18,19,22)
InChIKeyQWNVCILLQXSFKH-UHFFFAOYSA-N
XLogP1.61
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
(3R)-N-(4-cyano-1-methylpiperidin-4-yl)-3-(2-methylphenyl)butanamide
CID 95628883
(3R)-3-(carbamoylamino)-3-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32610026
N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95906114
3-(carbamoylamino)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(2-methylphenyl)propanamide
CID 120891752
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
(3R)-3-(carbamoylamino)-N-[(1R)-1-(2-methylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 26081925
3-(carbamoylamino)-N-[1-(2-methylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 42931334
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603
3-(carbamoylamino)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 86980661
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide?
The IUPAC name of 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide (CID 87017452) is 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide is Cc1ccccc1C(CC(=O)NC1(C#N)CCSC1)NC(N)=O.
What is the InChIKey of 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide?
The InChIKey is QWNVCILLQXSFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-4-2-3-5-12(11)13(19-15(18)22)8-14(21)20-16(9-17)6-7-23-10-16/h2-5,13H,6-8,10H2,1H3,(H,20,21)(H3,18,19,22).
What are the key properties of 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide?
3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide has a molecular weight of 332.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-(3-cyanothiolan-3-yl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 87017452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).