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

C21H19ClN2O4S — CID 28687938

IUPACN-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-2-27-15-6-3-13(4-7-15)20(26)24-21(29)23-14-5-9-17(18(22)11-14)19-10-8-16(12-25)28-19/h3-11,25H,2,12H2,1H3,(H2,23,24,26,29)
InChIKeyBTLNMEMPEMOBTO-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.62
Rot. Bonds6

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

N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 28687938) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID28687938
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC NameN-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-2-27-15-6-3-13(4-7-15)20(26)24-21(29)23-14-5-9-17(18(22)11-14)19-10-8-16(12-25)28-19/h3-11,25H,2,12H2,1H3,(H2,23,24,26,29)
InChIKeyBTLNMEMPEMOBTO-UHFFFAOYSA-N
XLogP4.62
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28688010
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
CID 28673589
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
4-chloro-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28667689
3,5-dichloro-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 28688129
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (CID 28687938) is N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc1.
What is the InChIKey of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is BTLNMEMPEMOBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-2-27-15-6-3-13(4-7-15)20(26)24-21(29)23-14-5-9-17(18(22)11-14)19-10-8-16(12-25)28-19/h3-11,25H,2,12H2,1H3,(H2,23,24,26,29).
What are the key properties of N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 430.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 28687938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).