1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

C22H29ClN4S — CID 2149814

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C22H29ClN4S/c1-16-19(23)10-7-11-20(16)25-22(28)24-17(2)21(18-8-5-4-6-9-18)27-14-12-26(3)13-15-27/h4-11,17,21H,12-15H2,1-3H3,(H2,24,25,28)/t17-,21-/m1/s1
InChIKeyXZTFFADPXVZPGM-DYESRHJHSA-N
MW417.02 g/mol
LogP4.31
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 2149814) has the molecular formula C22H29ClN4S and a molecular weight of 417.02 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID2149814
Molecular FormulaC22H29ClN4S
Molecular Weight417.02 g/mol
Exact Mass416.18
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C22H29ClN4S/c1-16-19(23)10-7-11-20(16)25-22(28)24-17(2)21(18-8-5-4-6-9-18)27-14-12-26(3)13-15-27/h4-11,17,21H,12-15H2,1-3H3,(H2,24,25,28)/t17-,21-/m1/s1
InChIKeyXZTFFADPXVZPGM-DYESRHJHSA-N
XLogP4.31
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.31
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-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
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1-(3-chloro-2-methylphenyl)-3-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)thiourea
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1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
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CID 7161747
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
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1-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
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(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (CID 2149814) is 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is XZTFFADPXVZPGM-DYESRHJHSA-N. The full InChI is InChI=1S/C22H29ClN4S/c1-16-19(23)10-7-11-20(16)25-22(28)24-17(2)21(18-8-5-4-6-9-18)27-14-12-26(3)13-15-27/h4-11,17,21H,12-15H2,1-3H3,(H2,24,25,28)/t17-,21-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 417.02 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2149814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).