N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide

C15H22N4O3S — CID 2957700

IUPACN-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N4O3S/c1-22-12-2-7-16-15(23)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(20)21/h3-6H,2,7-12H2,1H3,(H,16,23)
InChIKeyAPLGOPMDXTVZMI-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.63
Rot. Bonds6

About N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide

N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 2957700) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID2957700
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N4O3S/c1-22-12-2-7-16-15(23)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(20)21/h3-6H,2,7-12H2,1H3,(H,16,23)
InChIKeyAPLGOPMDXTVZMI-UHFFFAOYSA-N
XLogP1.63
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide (CID 2957700) is N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is APLGOPMDXTVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-22-12-2-7-16-15(23)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(20)21/h3-6H,2,7-12H2,1H3,(H,16,23).
What are the key properties of N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide?
N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 338.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2957700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).