N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

C17H19ClN2O3S — CID 28686820

IUPACN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)15(22)20-16(24)19-13-8-10(4-6-12(13)18)14-7-5-11(9-21)23-14/h4-8,21H,9H2,1-3H3,(H2,19,20,22,24)
InChIKeyPQACHJQUNMSCKB-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.95
Rot. Bonds3

About N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 28686820) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID28686820
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)15(22)20-16(24)19-13-8-10(4-6-12(13)18)14-7-5-11(9-21)23-14/h4-8,21H,9H2,1-3H3,(H2,19,20,22,24)
InChIKeyPQACHJQUNMSCKB-UHFFFAOYSA-N
XLogP3.95
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687317
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 28687599
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-methylbutanamide
CID 28666016
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
CID 28666072
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]butanamide
CID 28665680
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 28669941
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 28686820) is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is PQACHJQUNMSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-17(2,3)15(22)20-16(24)19-13-8-10(4-6-12(13)18)14-7-5-11(9-21)23-14/h4-8,21H,9H2,1-3H3,(H2,19,20,22,24).
What are the key properties of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 366.87 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 28686820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).