N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide

C14H20N4OS — CID 118374362

IUPACN-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide
SMILESNC(=S)NC(=O)Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C14H20N4OS/c15-14(20)17-13(19)9-11-2-1-3-12(8-11)10-18-6-4-16-5-7-18/h1-3,8,16H,4-7,9-10H2,(H3,15,17,19,20)
InChIKeyKDMBBAOLQGDSTK-UHFFFAOYSA-N
MW292.41 g/mol
LogP-0.01
Rot. Bonds4

About N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide

N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide (PubChem CID 118374362) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide
PubChem CID118374362
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC NameN-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide
SMILESNC(=S)NC(=O)Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C14H20N4OS/c15-14(20)17-13(19)9-11-2-1-3-12(8-11)10-18-6-4-16-5-7-18/h1-3,8,16H,4-7,9-10H2,(H3,15,17,19,20)
InChIKeyKDMBBAOLQGDSTK-UHFFFAOYSA-N
XLogP-0.01
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
2-butyl-5-(piperazin-1-ylmethyl)benzamide
CID 174560314
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
CID 117046322
2-[2-(piperazin-1-ylmethyl)phenyl]acetohydrazide
CID 115465423
2-[3-[(2-piperazin-1-ylacetyl)amino]phenyl]acetic acid
CID 65350381
1-[3-(piperazin-1-ylmethyl)phenyl]piperazin-2-one
CID 117438752

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide?
The IUPAC name of N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide (CID 118374362) is N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide is NC(=S)NC(=O)Cc1cccc(CN2CCNCC2)c1.
What is the InChIKey of N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide?
The InChIKey is KDMBBAOLQGDSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c15-14(20)17-13(19)9-11-2-1-3-12(8-11)10-18-6-4-16-5-7-18/h1-3,8,16H,4-7,9-10H2,(H3,15,17,19,20).
What are the key properties of N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide?
N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide has a molecular weight of 292.41 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-[3-(piperazin-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 118374362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).