N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide

C16H17ClN2O3S — CID 28686707

IUPACN-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1
InChIInChI=1S/C16H17ClN2O3S/c1-2-3-15(21)19-16(23)18-10-4-6-13(17)12(8-10)14-7-5-11(9-20)22-14/h4-8,20H,2-3,9H2,1H3,(H2,18,19,21,23)
InChIKeyHPHSQWZTSDLVBC-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.71
Rot. Bonds5

About N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide

N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide (PubChem CID 28686707) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide
PubChem CID28686707
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC NameN-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1
InChIInChI=1S/C16H17ClN2O3S/c1-2-3-15(21)19-16(23)18-10-4-6-13(17)12(8-10)14-7-5-11(9-20)22-14/h4-8,20H,2-3,9H2,1H3,(H2,18,19,21,23)
InChIKeyHPHSQWZTSDLVBC-UHFFFAOYSA-N
XLogP3.71
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.71
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

3,5-dichloro-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 28688129
5-bromo-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688461
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-methylbutanamide
CID 28666023
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
CID 28686777
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 28675834
3-chloro-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-1-benzofuran-2-carboxamide
CID 146147813
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]butanamide
CID 28665680
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28687938
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
(E)-N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677866
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]thiophene-2-carboxamide
CID 28669155

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide (CID 28686707) is N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1.
What is the InChIKey of N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is HPHSQWZTSDLVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-2-3-15(21)19-16(23)18-10-4-6-13(17)12(8-10)14-7-5-11(9-20)22-14/h4-8,20H,2-3,9H2,1H3,(H2,18,19,21,23).
What are the key properties of N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide?
N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 352.84 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 28686707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).