cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

C19H29N5OS2 — CID 142154050

IUPACcyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESN/C(=N\C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1)SCC1CCC1
InChIInChI=1S/C19H29N5OS2/c20-18(27-14-15-2-1-3-15)22-19(26)21-16-4-6-17(7-5-16)24-10-8-23(9-11-24)12-13-25/h4-7,15,25H,1-3,8-14H2,(H3,20,21,22,26)
InChIKeyQHOKWZVEEGJXPS-UHFFFAOYSA-N
MW407.61 g/mol
LogP2.35
Rot. Bonds6

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

cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142154050) has the molecular formula C19H29N5OS2 and a molecular weight of 407.61 g/mol. Its IUPAC name is cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namecyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142154050
Molecular FormulaC19H29N5OS2
Molecular Weight407.61 g/mol
Exact Mass407.18
IUPAC Namecyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESN/C(=N\C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1)SCC1CCC1
InChIInChI=1S/C19H29N5OS2/c20-18(27-14-15-2-1-3-15)22-19(26)21-16-4-6-17(7-5-16)24-10-8-23(9-11-24)12-13-25/h4-7,15,25H,1-3,8-14H2,(H3,20,21,22,26)
InChIKeyQHOKWZVEEGJXPS-UHFFFAOYSA-N
XLogP2.35
TPSA77.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154006
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981797
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110884154
2-hydroxy-N-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]acetamide
CID 71220306
1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
CID 142154085
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (CID 142154050) is cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is N/C(=N\C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1)SCC1CCC1.
What is the InChIKey of cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is QHOKWZVEEGJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS2/c20-18(27-14-15-2-1-3-15)22-19(26)21-16-4-6-17(7-5-16)24-10-8-23(9-11-24)12-13-25/h4-7,15,25H,1-3,8-14H2,(H3,20,21,22,26).
What are the key properties of cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 407.61 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142154050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).