1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea

C15H23N3O2S — CID 19652393

IUPAC1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)6-4-7-12(3)16-15(21)17-13-8-5-9-14(10-13)18(19)20/h5,8-12H,4,6-7H2,1-3H3,(H2,16,17,21)
InChIKeyRDDFAWAJINEGES-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.10
Rot. Bonds7

About 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea

1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea (PubChem CID 19652393) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
PubChem CID19652393
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)6-4-7-12(3)16-15(21)17-13-8-5-9-14(10-13)18(19)20/h5,8-12H,4,6-7H2,1-3H3,(H2,16,17,21)
InChIKeyRDDFAWAJINEGES-UHFFFAOYSA-N
XLogP4.10
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
1-(2-ethylhexyl)-3-(3-nitrophenyl)thiourea
CID 19651738
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea (CID 19652393) is 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea is CC(C)CCCC(C)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea?
The InChIKey is RDDFAWAJINEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)6-4-7-12(3)16-15(21)17-13-8-5-9-14(10-13)18(19)20/h5,8-12H,4,6-7H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea?
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 19652393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).