N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide

C12H18N2O2S — CID 61120193

IUPACN-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
SMILESCCC(CC)(NC(=O)c1occc1C)C(N)=S
InChIInChI=1S/C12H18N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-8(3)6-7-16-9/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyOVVDWNMXJBRBFW-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.16
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide

N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide (PubChem CID 61120193) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
PubChem CID61120193
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
SMILESCCC(CC)(NC(=O)c1occc1C)C(N)=S
InChIInChI=1S/C12H18N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-8(3)6-7-16-9/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyOVVDWNMXJBRBFW-UHFFFAOYSA-N
XLogP2.16
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
N-(1-chloro-2-methylpropan-2-yl)-3-methylfuran-2-carboxamide
CID 114295373
N-(1-amino-2,3-dimethylbutan-2-yl)-3-methylfuran-2-carboxamide
CID 81485681
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65238698
N-(2-aminobutyl)-3-methylfuran-2-carboxamide
CID 63732617
3-methyl-N-[2-(propylamino)ethyl]furan-2-carboxamide
CID 62659000
N-(1-amino-2,4-dimethylpentan-2-yl)-3-methylfuran-2-carboxamide;hydrochloride
CID 119597800
2-[(3-methylfuran-2-carbonyl)amino]ethyl carbamate
CID 75483650
N-(cyanomethyl)-3-methylfuran-2-carboxamide
CID 60893946
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylfuran-2-carboxamide
CID 61119426

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide (CID 61120193) is N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide is CCC(CC)(NC(=O)c1occc1C)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide?
The InChIKey is OVVDWNMXJBRBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-8(3)6-7-16-9/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide?
N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide has a molecular weight of 254.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide is sourced from PubChem (CID 61120193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).