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

C22H32N4S+2 — CID 2149913

IUPAC1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m1/s1
InChIKeyUIIRGULKCJQLCM-WIYYLYMNSA-P
MW384.59 g/mol
LogP0.82
Rot. Bonds5

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

1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 2149913) has the molecular formula C22H32N4S+2 and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID2149913
Molecular FormulaC22H32N4S+2
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m1/s1
InChIKeyUIIRGULKCJQLCM-WIYYLYMNSA-P
XLogP0.82
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149902
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea
CID 2149918
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
CID 2343170
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (CID 2149913) is 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is Cc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is UIIRGULKCJQLCM-WIYYLYMNSA-P. The full InChI is InChI=1S/C22H30N4S/c1-17-9-7-8-12-20(17)24-22(27)23-18(2)21(19-10-5-4-6-11-19)26-15-13-25(3)14-16-26/h4-12,18,21H,13-16H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m1/s1.
What are the key properties of 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 384.59 g/mol, XLogP of 0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2149913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).