N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide

C18H18Cl2N4OS — CID 3608036

IUPACN-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C18H18Cl2N4OS/c1-12-2-4-13(5-3-12)17(25)22-18(26)24-8-6-23(7-9-24)16-14(19)10-21-11-15(16)20/h2-5,10-11H,6-9H2,1H3,(H,22,25,26)
InChIKeyMWYHSSVMMREVIP-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.53
Rot. Bonds2

About N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide

N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide (PubChem CID 3608036) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
PubChem CID3608036
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC NameN-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C18H18Cl2N4OS/c1-12-2-4-13(5-3-12)17(25)22-18(26)24-8-6-23(7-9-24)16-14(19)10-21-11-15(16)20/h2-5,10-11H,6-9H2,1H3,(H,22,25,26)
InChIKeyMWYHSSVMMREVIP-UHFFFAOYSA-N
XLogP3.53
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The IUPAC name of N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide (CID 3608036) is N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The InChIKey is MWYHSSVMMREVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c1-12-2-4-13(5-3-12)17(25)22-18(26)24-8-6-23(7-9-24)16-14(19)10-21-11-15(16)20/h2-5,10-11H,6-9H2,1H3,(H,22,25,26).
What are the key properties of N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide?
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide has a molecular weight of 409.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide is sourced from PubChem (CID 3608036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).