5-(3-chloro-4-methylphenyl)furan-2-carbothioamide

C12H10ClNOS — CID 82119574

IUPAC5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
SMILESCc1ccc(-c2ccc(C(N)=S)o2)cc1Cl
InChIInChI=1S/C12H10ClNOS/c1-7-2-3-8(6-9(7)13)10-4-5-11(15-10)12(14)16/h2-6H,1H3,(H2,14,16)
InChIKeyYVKLQIBYUJALNP-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.54
Rot. Bonds2

About 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide

5-(3-chloro-4-methylphenyl)furan-2-carbothioamide (PubChem CID 82119574) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
PubChem CID82119574
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
SMILESCc1ccc(-c2ccc(C(N)=S)o2)cc1Cl
InChIInChI=1S/C12H10ClNOS/c1-7-2-3-8(6-9(7)13)10-4-5-11(15-10)12(14)16/h2-6H,1H3,(H2,14,16)
InChIKeyYVKLQIBYUJALNP-UHFFFAOYSA-N
XLogP3.54
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
2-[5-(3-chloro-4-methylphenyl)furan-2-yl]acetic acid
CID 82119352
N-(4-amino-2-chloro-6-methoxyphenyl)-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 100828700
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
5-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 878115
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide (CID 82119574) is 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide is Cc1ccc(-c2ccc(C(N)=S)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide?
The InChIKey is YVKLQIBYUJALNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c1-7-2-3-8(6-9(7)13)10-4-5-11(15-10)12(14)16/h2-6H,1H3,(H2,14,16).
What are the key properties of 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide?
5-(3-chloro-4-methylphenyl)furan-2-carbothioamide has a molecular weight of 251.74 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)furan-2-carbothioamide is sourced from PubChem (CID 82119574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).