[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea

C14H20N4O2S — CID 169356268

IUPAC[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1NC(N)=S
InChIInChI=1S/C14H20N4O2S/c1-10(19)17-5-7-18(8-6-17)11-3-4-12(16-14(15)21)13(9-11)20-2/h3-4,9H,5-8H2,1-2H3,(H3,15,16,21)
InChIKeyNFHSVABAIVAEFU-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.02
Rot. Bonds3

About [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea

[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea (PubChem CID 169356268) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea.

Molecular Properties

Compound Name[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
PubChem CID169356268
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1NC(N)=S
InChIInChI=1S/C14H20N4O2S/c1-10(19)17-5-7-18(8-6-17)11-3-4-12(16-14(15)21)13(9-11)20-2/h3-4,9H,5-8H2,1-2H3,(H3,15,16,21)
InChIKeyNFHSVABAIVAEFU-UHFFFAOYSA-N
XLogP1.02
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
CID 142727239
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea?
The IUPAC name of [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea (CID 169356268) is [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea.
What is the SMILES notation for [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea?
The canonical SMILES for [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea is COc1cc(N2CCN(C(C)=O)CC2)ccc1NC(N)=S.
What is the InChIKey of [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea?
The InChIKey is NFHSVABAIVAEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10(19)17-5-7-18(8-6-17)11-3-4-12(16-14(15)21)13(9-11)20-2/h3-4,9H,5-8H2,1-2H3,(H3,15,16,21).
What are the key properties of [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea?
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea has a molecular weight of 308.41 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea is sourced from PubChem (CID 169356268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).