1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea

C29H46N4S2 — CID 143125205

IUPAC1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
SMILESCC/C=C(\NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCC1CCCCCC1
InChIInChI=1S/C29H46N4S2/c1-2-10-28(35-23-24-11-6-3-4-7-12-24)31-29(34)30-25-13-15-26(16-14-25)33-21-17-27(18-22-33)32-19-8-5-9-20-32/h10,13-16,24,27H,2-9,11-12,17-23H2,1H3,(H2,30,31,34)/b28-10+
InChIKeyDCIBFIPOUXHGDR-ORBVJSQLSA-N
MW514.85 g/mol
LogP7.38
Rot. Bonds8

About 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea

1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea (PubChem CID 143125205) has the molecular formula C29H46N4S2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
PubChem CID143125205
Molecular FormulaC29H46N4S2
Molecular Weight514.85 g/mol
Exact Mass514.32
IUPAC Name1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
SMILESCC/C=C(\NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCC1CCCCCC1
InChIInChI=1S/C29H46N4S2/c1-2-10-28(35-23-24-11-6-3-4-7-12-24)31-29(34)30-25-13-15-26(16-14-25)33-21-17-27(18-22-33)32-19-8-5-9-20-32/h10,13-16,24,27H,2-9,11-12,17-23H2,1H3,(H2,30,31,34)/b28-10+
InChIKeyDCIBFIPOUXHGDR-ORBVJSQLSA-N
XLogP7.38
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 57.38
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-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
CID 142154085
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
CID 112502760
N-ethyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]formamide
CID 143556620
methane;4-piperidin-1-yl-1-(4-propan-2-ylphenyl)piperidine;bis(1-(4-propan-2-ylphenyl)piperidine)
CID 165092457
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]formamide
CID 58958425

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea (CID 143125205) is 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea is CC/C=C(\NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCC1CCCCCC1.
What is the InChIKey of 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea?
The InChIKey is DCIBFIPOUXHGDR-ORBVJSQLSA-N. The full InChI is InChI=1S/C29H46N4S2/c1-2-10-28(35-23-24-11-6-3-4-7-12-24)31-29(34)30-25-13-15-26(16-14-25)33-21-17-27(18-22-33)32-19-8-5-9-20-32/h10,13-16,24,27H,2-9,11-12,17-23H2,1H3,(H2,30,31,34)/b28-10+.
What are the key properties of 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea?
1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea has a molecular weight of 514.85 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 143125205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).