1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea

C17H25N5O4S — CID 9160710

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O4S/c1-12(11-26-2)18-17(27)20-19-16(23)13-7-9-21(10-8-13)14-5-3-4-6-15(14)22(24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23)(H2,18,20,27)/t12-/m0/s1
InChIKeyHYHYCQKGPJAOQX-LBPRGKRZSA-N
MW395.49 g/mol
LogP1.34
Rot. Bonds6

About 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea

1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea (PubChem CID 9160710) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
PubChem CID9160710
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O4S/c1-12(11-26-2)18-17(27)20-19-16(23)13-7-9-21(10-8-13)14-5-3-4-6-15(14)22(24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23)(H2,18,20,27)/t12-/m0/s1
InChIKeyHYHYCQKGPJAOQX-LBPRGKRZSA-N
XLogP1.34
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
1-(2-fluorophenyl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
CID 17152731
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
N-(1-imidazol-1-ylpropan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47055628
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea (CID 9160710) is 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea is COC[C@H](C)NC(=S)NNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea?
The InChIKey is HYHYCQKGPJAOQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-12(11-26-2)18-17(27)20-19-16(23)13-7-9-21(10-8-13)14-5-3-4-6-15(14)22(24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23)(H2,18,20,27)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea has a molecular weight of 395.49 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea is sourced from PubChem (CID 9160710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).