2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide

C14H14N2O3S — CID 953736

IUPAC2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C14H14N2O3S/c1-8(2)13(18)16-14(20)15-10-4-5-11-9(7-10)3-6-12(17)19-11/h3-8H,1-2H3,(H2,15,16,18,20)
InChIKeyKXQMUCBSUDWRIB-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.26
Rot. Bonds2

About 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide

2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide (PubChem CID 953736) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
PubChem CID953736
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C14H14N2O3S/c1-8(2)13(18)16-14(20)15-10-4-5-11-9(7-10)3-6-12(17)19-11/h3-8H,1-2H3,(H2,15,16,18,20)
InChIKeyKXQMUCBSUDWRIB-UHFFFAOYSA-N
XLogP2.26
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
1-ethyl-3-(2-oxochromen-6-yl)thiourea
CID 44586620
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 3518185
(2-oxochromen-6-yl)carbamic acid
CID 18427920
2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 6457333
5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 3974750
N-(dibenzofuran-3-ylcarbamothioyl)-2-methylpropanamide
CID 17099643
5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
CID 3450277
1-(1-methoxypropan-2-yl)-3-(2-oxochromen-6-yl)urea
CID 75417545
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide (CID 953736) is 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide is CC(C)C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide?
The InChIKey is KXQMUCBSUDWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8(2)13(18)16-14(20)15-10-4-5-11-9(7-10)3-6-12(17)19-11/h3-8H,1-2H3,(H2,15,16,18,20).
What are the key properties of 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide?
2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide has a molecular weight of 290.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide is sourced from PubChem (CID 953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).