N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

C17H17ClN4O3S2 — CID 43076989

IUPACN-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C17H17ClN4O3S2/c1-11-12(18)3-2-4-13(11)19-17(26)21-9-7-20(8-10-21)16(23)14-5-6-15(27-14)22(24)25/h2-6H,7-10H2,1H3,(H,19,26)
InChIKeyHVPFGHUJZJTLRM-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.77
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 43076989) has the molecular formula C17H17ClN4O3S2 and a molecular weight of 424.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID43076989
Molecular FormulaC17H17ClN4O3S2
Molecular Weight424.94 g/mol
Exact Mass424.04
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C17H17ClN4O3S2/c1-11-12(18)3-2-4-13(11)19-17(26)21-9-7-20(8-10-21)16(23)14-5-6-15(27-14)22(24)25/h2-6H,7-10H2,1H3,(H,19,26)
InChIKeyHVPFGHUJZJTLRM-UHFFFAOYSA-N
XLogP3.77
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3,4-dimethylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076993
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560202
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide (CID 43076989) is N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is HVPFGHUJZJTLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S2/c1-11-12(18)3-2-4-13(11)19-17(26)21-9-7-20(8-10-21)16(23)14-5-6-15(27-14)22(24)25/h2-6H,7-10H2,1H3,(H,19,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 424.94 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 43076989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).