1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

C23H32N4S — CID 2049741

IUPAC1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)[C@H](c2ccccc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C23H32N4S/c1-17-9-8-12-21(18(17)2)25-23(28)24-19(3)22(20-10-6-5-7-11-20)27-15-13-26(4)14-16-27/h5-12,19,22H,13-16H2,1-4H3,(H2,24,25,28)/t19-,22+/m0/s1
InChIKeyYIIQGQGVJVFUGR-SIKLNZKXSA-N
MW396.60 g/mol
LogP3.97
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 2049741) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID2049741
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)[C@H](c2ccccc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C23H32N4S/c1-17-9-8-12-21(18(17)2)25-23(28)24-19(3)22(20-10-6-5-7-11-20)27-15-13-26(4)14-16-27/h5-12,19,22H,13-16H2,1-4H3,(H2,24,25,28)/t19-,22+/m0/s1
InChIKeyYIIQGQGVJVFUGR-SIKLNZKXSA-N
XLogP3.97
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
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1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
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1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
CID 7161747
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
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1-(2,3-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564078
1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656574
1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656530
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
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1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (CID 2049741) is 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is Cc1cccc(NC(=S)N[C@@H](C)[C@H](c2ccccc2)N2CCN(C)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is YIIQGQGVJVFUGR-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H32N4S/c1-17-9-8-12-21(18(17)2)25-23(28)24-19(3)22(20-10-6-5-7-11-20)27-15-13-26(4)14-16-27/h5-12,19,22H,13-16H2,1-4H3,(H2,24,25,28)/t19-,22+/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 396.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2049741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).