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

C21H27N5O2S — CID 7161747

IUPAC1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H27N5O2S/c1-16(22-21(29)23-18-8-10-19(11-9-18)26(27)28)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,29)/t16-,20-/m1/s1
InChIKeyTVKBNPXOSYBYAA-OXQOHEQNSA-N
MW413.55 g/mol
LogP3.26
Rot. Bonds6

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

1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 7161747) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
PubChem CID7161747
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H27N5O2S/c1-16(22-21(29)23-18-8-10-19(11-9-18)26(27)28)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,29)/t16-,20-/m1/s1
InChIKeyTVKBNPXOSYBYAA-OXQOHEQNSA-N
XLogP3.26
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2049741
1-(4-chlorophenyl)-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 3885285
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656530
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656574
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea (CID 7161747) is 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea is C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is TVKBNPXOSYBYAA-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-16(22-21(29)23-18-8-10-19(11-9-18)26(27)28)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,29)/t16-,20-/m1/s1.
What are the key properties of 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea?
1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 413.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7161747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).