N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide

C19H23N3S — CID 9097509

IUPACN-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H23N3S/c23-19(20-17-8-9-17)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,17H,8-14H2,(H,20,23)
InChIKeyDSMKMHPMQVSNHC-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.99
Rot. Bonds3

About N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide

N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide (PubChem CID 9097509) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
PubChem CID9097509
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC NameN-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H23N3S/c23-19(20-17-8-9-17)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,17H,8-14H2,(H,20,23)
InChIKeyDSMKMHPMQVSNHC-UHFFFAOYSA-N
XLogP2.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(2S)-N-cyclopropyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047076
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-cyclohexyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 9046933
N-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]benzamide
CID 2802697
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
2-(cyclopropylmethylamino)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 119834681
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
N-[1-cyclopentyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55462491
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide (CID 9097509) is N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide is S=C(NC1CC1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is DSMKMHPMQVSNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c23-19(20-17-8-9-17)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,17H,8-14H2,(H,20,23).
What are the key properties of N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide?
N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 9097509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).