4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide

C14H18N4O2S — CID 2956655

IUPAC4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N4O2S/c1-2-7-15-14(21)17-10-8-16(9-11-17)12-3-5-13(6-4-12)18(19)20/h2-6H,1,7-11H2,(H,15,21)
InChIKeyIDWNGYCBOHLITE-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.78
Rot. Bonds4

About 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide

4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 2956655) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID2956655
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N4O2S/c1-2-7-15-14(21)17-10-8-16(9-11-17)12-3-5-13(6-4-12)18(19)20/h2-6H,1,7-11H2,(H,15,21)
InChIKeyIDWNGYCBOHLITE-UHFFFAOYSA-N
XLogP1.78
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

Amocarzine
CID 5464102
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811
N1-(4-nitrophenyl)ethane-1,2-diamine hydrochloride
CID 11148662
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-
CID 3034557
1-(4-Nitrophenyl)piperazine
CID 80447
N-(2-aminoethyl)-N-(4-nitrophenyl)amine
CID 236318

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide (CID 2956655) is 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is IDWNGYCBOHLITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-7-15-14(21)17-10-8-16(9-11-17)12-3-5-13(6-4-12)18(19)20/h2-6H,1,7-11H2,(H,15,21).
What are the key properties of 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 306.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 2956655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).