N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide

C16H18N2O3S — CID 2958923

IUPACN-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H18N2O3S/c1-2-3-4-5-14(19)18-16(22)17-12-7-8-13-11(10-12)6-9-15(20)21-13/h6-10H,2-5H2,1H3,(H2,17,18,19,22)
InChIKeyYDFSPOAAHIAUDX-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.19
Rot. Bonds5

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

N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide (PubChem CID 2958923) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
PubChem CID2958923
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H18N2O3S/c1-2-3-4-5-14(19)18-16(22)17-12-7-8-13-11(10-12)6-9-15(20)21-13/h6-10H,2-5H2,1H3,(H2,17,18,19,22)
InChIKeyYDFSPOAAHIAUDX-UHFFFAOYSA-N
XLogP3.19
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
CID 953736
4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 3518185
1-ethyl-3-(2-oxochromen-6-yl)thiourea
CID 44586620
N'-hydroxy-N-(2-oxochromen-6-yl)octanediamide
CID 86581290
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]hexanamide
CID 5204530
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509

Frequently Asked Questions

What is the IUPAC name of N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide?
The IUPAC name of N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide (CID 2958923) is N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide.
What is the SMILES notation for N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide?
The canonical SMILES for N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide?
The InChIKey is YDFSPOAAHIAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-3-4-5-14(19)18-16(22)17-12-7-8-13-11(10-12)6-9-15(20)21-13/h6-10H,2-5H2,1H3,(H2,17,18,19,22).
What are the key properties of N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide?
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide has a molecular weight of 318.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide is sourced from PubChem (CID 2958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).