ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

C18H32N5PS2 — CID 159557133

IUPACethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1.P
InChIInChI=1S/C18H29N5S2.H3P/c1-4-14(3)22-10-12-23(13-11-22)16-8-6-15(7-9-16)20-18(24)21-17(19)25-5-2;/h6-9,14H,4-5,10-13H2,1-3H3,(H3,19,20,21,24);1H3
InChIKeyMGDFMHIJXQXOJQ-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.43
Rot. Bonds5

About ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 159557133) has the molecular formula C18H32N5PS2 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

Compound Nameethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
PubChem CID159557133
Molecular FormulaC18H32N5PS2
Molecular Weight413.60 g/mol
Exact Mass413.18
IUPAC Nameethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1.P
InChIInChI=1S/C18H29N5S2.H3P/c1-4-14(3)22-10-12-23(13-11-22)16-8-6-15(7-9-16)20-18(24)21-17(19)25-5-2;/h6-9,14H,4-5,10-13H2,1-3H3,(H3,19,20,21,24);1H3
InChIKeyMGDFMHIJXQXOJQ-UHFFFAOYSA-N
XLogP3.43
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.43
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': 'phosphor', '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
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
CID 142154085
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
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The IUPAC name of ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 159557133) is ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.
What is the SMILES notation for ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The canonical SMILES for ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1.P.
What is the InChIKey of ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The InChIKey is MGDFMHIJXQXOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S2.H3P/c1-4-14(3)22-10-12-23(13-11-22)16-8-6-15(7-9-16)20-18(24)21-17(19)25-5-2;/h6-9,14H,4-5,10-13H2,1-3H3,(H3,19,20,21,24);1H3.
What are the key properties of ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 413.60 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 159557133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).