3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide

C11H9ClIN3S — CID 102666438

IUPAC3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cc(I)cn2)c(Cl)c1
InChIInChI=1S/C11H9ClIN3S/c12-10-3-7(11(14)17)1-2-8(10)5-16-6-9(13)4-15-16/h1-4,6H,5H2,(H2,14,17)
InChIKeyIMVBGQVROLFOAW-UHFFFAOYSA-N
MW377.64 g/mol
LogP2.82
Rot. Bonds3

About 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide

3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 102666438) has the molecular formula C11H9ClIN3S and a molecular weight of 377.64 g/mol. Its IUPAC name is 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID102666438
Molecular FormulaC11H9ClIN3S
Molecular Weight377.64 g/mol
Exact Mass376.93
IUPAC Name3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cc(I)cn2)c(Cl)c1
InChIInChI=1S/C11H9ClIN3S/c12-10-3-7(11(14)17)1-2-8(10)5-16-6-9(13)4-15-16/h1-4,6H,5H2,(H2,14,17)
InChIKeyIMVBGQVROLFOAW-UHFFFAOYSA-N
XLogP2.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
CID 102663301
3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548726
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
CID 118344311
2,6-dichloro-3-[(4-iodopyrazol-1-yl)methyl]pyridine
CID 106994202
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
CID 102666472
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
CID 77039474

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide (CID 102666438) is 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(Cn2cc(I)cn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is IMVBGQVROLFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3S/c12-10-3-7(11(14)17)1-2-8(10)5-16-6-9(13)4-15-16/h1-4,6H,5H2,(H2,14,17).
What are the key properties of 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 377.64 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).