1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea

C21H27N5O2S — CID 8614615

IUPAC1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N5O2S/c1-28-19-9-5-6-17(16-19)22-21(29)24-23-20(27)10-11-25-12-14-26(15-13-25)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,27)(H2,22,24,29)
InChIKeyATBCHSDDNKABMM-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.23
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea

1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea (PubChem CID 8614615) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
PubChem CID8614615
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N5O2S/c1-28-19-9-5-6-17(16-19)22-21(29)24-23-20(27)10-11-25-12-14-26(15-13-25)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,27)(H2,22,24,29)
InChIKeyATBCHSDDNKABMM-UHFFFAOYSA-N
XLogP2.23
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029405
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylpiperazine-1-carboxamide
CID 53370700
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7551049
(2S)-2-phenoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 7551063
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
3,5-dichloro-4-methoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]benzohydrazide
CID 29354060
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7550980
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1443713

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea (CID 8614615) is 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea is COc1cccc(NC(=S)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea?
The InChIKey is ATBCHSDDNKABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-28-19-9-5-6-17(16-19)22-21(29)24-23-20(27)10-11-25-12-14-26(15-13-25)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,27)(H2,22,24,29).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea?
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea has a molecular weight of 413.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 8614615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).