1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea

C24H38N4S2 — CID 142154085

IUPAC1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
SMILESC=C(NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1)SCC1CCCCC1
InChIInChI=1S/C24H38N4S2/c1-4-19(2)27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-24(29)25-20(3)30-18-21-8-6-5-7-9-21/h10-13,19,21H,3-9,14-18H2,1-2H3,(H2,25,26,29)
InChIKeyHKBWHAGZHUZBHL-UHFFFAOYSA-N
MW446.73 g/mol
LogP5.68
Rot. Bonds8

About 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea

1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea (PubChem CID 142154085) has the molecular formula C24H38N4S2 and a molecular weight of 446.73 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
PubChem CID142154085
Molecular FormulaC24H38N4S2
Molecular Weight446.73 g/mol
Exact Mass446.25
IUPAC Name1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
SMILESC=C(NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1)SCC1CCCCC1
InChIInChI=1S/C24H38N4S2/c1-4-19(2)27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-24(29)25-20(3)30-18-21-8-6-5-7-9-21/h10-13,19,21H,3-9,14-18H2,1-2H3,(H2,25,26,29)
InChIKeyHKBWHAGZHUZBHL-UHFFFAOYSA-N
XLogP5.68
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.68
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

1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
CID 143125205
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786736
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea?
The IUPAC name of 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea (CID 142154085) is 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea.
What is the SMILES notation for 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea?
The canonical SMILES for 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea is C=C(NC(=S)Nc1ccc(N2CCN(C(C)CC)CC2)cc1)SCC1CCCCC1.
What is the InChIKey of 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea?
The InChIKey is HKBWHAGZHUZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4S2/c1-4-19(2)27-14-16-28(17-15-27)23-12-10-22(11-13-23)26-24(29)25-20(3)30-18-21-8-6-5-7-9-21/h10-13,19,21H,3-9,14-18H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea?
1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea has a molecular weight of 446.73 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea is sourced from PubChem (CID 142154085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).