1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea

C21H34N4OS — CID 12005199

IUPAC1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H34N4OS/c1-26-20-10-8-18(9-11-20)23-21(27)22-12-5-13-24-14-16-25(17-15-24)19-6-3-2-4-7-19/h8-11,19H,2-7,12-17H2,1H3,(H2,22,23,27)
InChIKeyPOTGMSWCZTUNLO-UHFFFAOYSA-N
MW390.60 g/mol
LogP3.32
Rot. Bonds7

About 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea

1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 12005199) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
PubChem CID12005199
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H34N4OS/c1-26-20-10-8-18(9-11-20)23-21(27)22-12-5-13-24-14-16-25(17-15-24)19-6-3-2-4-7-19/h8-11,19H,2-7,12-17H2,1H3,(H2,22,23,27)
InChIKeyPOTGMSWCZTUNLO-UHFFFAOYSA-N
XLogP3.32
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
4-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577342
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea (CID 12005199) is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is POTGMSWCZTUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-26-20-10-8-18(9-11-20)23-21(27)22-12-5-13-24-14-16-25(17-15-24)19-6-3-2-4-7-19/h8-11,19H,2-7,12-17H2,1H3,(H2,22,23,27).
What are the key properties of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea?
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 390.60 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 12005199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).