benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

C23H31N5S2 — CID 142154018

IUPACbenzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCC(C)CN1CCN(c2ccc(NC(=S)/N=C(\N)SCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H31N5S2/c1-18(2)16-27-12-14-28(15-13-27)21-10-8-20(9-11-21)25-23(29)26-22(24)30-17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H3,24,25,26,29)
InChIKeyLXRIOROTIHHYGL-UHFFFAOYSA-N
MW441.67 g/mol
LogP4.41
Rot. Bonds6

About benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142154018) has the molecular formula C23H31N5S2 and a molecular weight of 441.67 g/mol. Its IUPAC name is benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142154018
Molecular FormulaC23H31N5S2
Molecular Weight441.67 g/mol
Exact Mass441.20
IUPAC Namebenzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCC(C)CN1CCN(c2ccc(NC(=S)/N=C(\N)SCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H31N5S2/c1-18(2)16-27-12-14-28(15-13-27)21-10-8-20(9-11-21)25-23(29)26-22(24)30-17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H3,24,25,26,29)
InChIKeyLXRIOROTIHHYGL-UHFFFAOYSA-N
XLogP4.41
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.67
LogP ≤ 54.41
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 52646335
2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
CID 11757705
N-(4-fluorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]benzamide
CID 174859465

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (CID 142154018) is benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is CC(C)CN1CCN(c2ccc(NC(=S)/N=C(\N)SCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is LXRIOROTIHHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S2/c1-18(2)16-27-12-14-28(15-13-27)21-10-8-20(9-11-21)25-23(29)26-22(24)30-17-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H3,24,25,26,29).
What are the key properties of benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 441.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142154018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).