N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

C24H26N4OS — CID 21216609

IUPACN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C24H26N4OS/c1-2-27-13-15-28(16-14-27)22-11-9-21(10-12-22)25-24(30)26-23(29)20-8-7-18-5-3-4-6-19(18)17-20/h3-12,17H,2,13-16H2,1H3,(H2,25,26,29,30)
InChIKeyNREIMOVSDMAQDP-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.11
Rot. Bonds4

About N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 21216609) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID21216609
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C24H26N4OS/c1-2-27-13-15-28(16-14-27)22-11-9-21(10-12-22)25-24(30)26-23(29)20-8-7-18-5-3-4-6-19(18)17-20/h3-12,17H,2,13-16H2,1H3,(H2,25,26,29,30)
InChIKeyNREIMOVSDMAQDP-UHFFFAOYSA-N
XLogP4.11
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 21216627
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471
N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7342466
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
CID 17116309
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 21216609) is N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is NREIMOVSDMAQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-2-27-13-15-28(16-14-27)22-11-9-21(10-12-22)25-24(30)26-23(29)20-8-7-18-5-3-4-6-19(18)17-20/h3-12,17H,2,13-16H2,1H3,(H2,25,26,29,30).
What are the key properties of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 21216609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).