N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide

C16H15ClN4O3S2 — CID 8697089

IUPACN-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
SMILESO=Cc1ccc(N2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)s1
InChIInChI=1S/C16H15ClN4O3S2/c17-13-3-1-11(21(23)24)9-14(13)18-16(25)20-7-5-19(6-8-20)15-4-2-12(10-22)26-15/h1-4,9-10H,5-8H2,(H,18,25)
InChIKeyHDPFBRVAXKEKAW-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.64
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide

N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide (PubChem CID 8697089) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
PubChem CID8697089
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
SMILESO=Cc1ccc(N2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)s1
InChIInChI=1S/C16H15ClN4O3S2/c17-13-3-1-11(21(23)24)9-14(13)18-16(25)20-7-5-19(6-8-20)15-4-2-12(10-22)26-15/h1-4,9-10H,5-8H2,(H,18,25)
InChIKeyHDPFBRVAXKEKAW-UHFFFAOYSA-N
XLogP3.64
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide (CID 8697089) is N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide is O=Cc1ccc(N2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)s1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide?
The InChIKey is HDPFBRVAXKEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c17-13-3-1-11(21(23)24)9-14(13)18-16(25)20-7-5-19(6-8-20)15-4-2-12(10-22)26-15/h1-4,9-10H,5-8H2,(H,18,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide?
N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide has a molecular weight of 410.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 8697089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).