4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride

C13H17Cl2N3O2S — CID 21321569

IUPAC4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1C(=S)NCCN1CCCC1
InChIInChI=1S/C13H16ClN3O2S.ClH/c14-10-3-4-11(12(9-10)17(18)19)13(20)15-5-8-16-6-1-2-7-16;/h3-4,9H,1-2,5-8H2,(H,15,20);1H
InChIKeySXSPHFVNKWFCPR-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.03
Rot. Bonds5

About 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride

4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride (PubChem CID 21321569) has the molecular formula C13H17Cl2N3O2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride
PubChem CID21321569
Molecular FormulaC13H17Cl2N3O2S
Molecular Weight350.27 g/mol
Exact Mass349.04
IUPAC Name4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1C(=S)NCCN1CCCC1
InChIInChI=1S/C13H16ClN3O2S.ClH/c14-10-3-4-11(12(9-10)17(18)19)13(20)15-5-8-16-6-1-2-7-16;/h3-4,9H,1-2,5-8H2,(H,15,20);1H
InChIKeySXSPHFVNKWFCPR-UHFFFAOYSA-N
XLogP3.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
CID 13101069
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
CID 58980869
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
CID 95285833
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride?
The IUPAC name of 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride (CID 21321569) is 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride.
What is the SMILES notation for 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride?
The canonical SMILES for 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)ccc1C(=S)NCCN1CCCC1.
What is the InChIKey of 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride?
The InChIKey is SXSPHFVNKWFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S.ClH/c14-10-3-4-11(12(9-10)17(18)19)13(20)15-5-8-16-6-1-2-7-16;/h3-4,9H,1-2,5-8H2,(H,15,20);1H.
What are the key properties of 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride?
4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride has a molecular weight of 350.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride is sourced from PubChem (CID 21321569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).