1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea

C18H23N5S — CID 941685

IUPAC1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccc(Nc3ccccc3)cc2)CC1
InChIInChI=1S/C18H23N5S/c1-22-11-13-23(14-12-22)21-18(24)20-17-9-7-16(8-10-17)19-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3,(H2,20,21,24)
InChIKeyFRRCMSRUTZSBHH-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea

1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea (PubChem CID 941685) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea
PubChem CID941685
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccc(Nc3ccccc3)cc2)CC1
InChIInChI=1S/C18H23N5S/c1-22-11-13-23(14-12-22)21-18(24)20-17-9-7-16(8-10-17)19-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3,(H2,20,21,24)
InChIKeyFRRCMSRUTZSBHH-UHFFFAOYSA-N
XLogP2.88
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
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N-(4-anilinophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
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4-methyl-N-phenylpiperazin-1-amine
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CID 891971
1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7318966
1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea
CID 1385334
N'-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)oxamide
CID 108511717
1-methylpiperazine;N-phenylaniline
CID 161010175
1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)urea
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CID 166736589

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea (CID 941685) is 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea is CN1CCN(NC(=S)Nc2ccc(Nc3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea?
The InChIKey is FRRCMSRUTZSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-22-11-13-23(14-12-22)21-18(24)20-17-9-7-16(8-10-17)19-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea?
1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea has a molecular weight of 341.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea is sourced from PubChem (CID 941685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).