1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea

C14H21N3O3S — CID 8562959

IUPAC1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
SMILESCC(C)COCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3S/c1-11(2)10-20-9-3-8-15-14(21)16-12-4-6-13(7-5-12)17(18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,21)
InChIKeyNJIQOUJUCXHSME-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.94
Rot. Bonds8

About 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea

1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8562959) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
PubChem CID8562959
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
SMILESCC(C)COCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3S/c1-11(2)10-20-9-3-8-15-14(21)16-12-4-6-13(7-5-12)17(18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,21)
InChIKeyNJIQOUJUCXHSME-UHFFFAOYSA-N
XLogP2.94
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111401648
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-(4-tert-butylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 52543250
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea (CID 8562959) is 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea is CC(C)COCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is NJIQOUJUCXHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11(2)10-20-9-3-8-15-14(21)16-12-4-6-13(7-5-12)17(18)19/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,21).
What are the key properties of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea?
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 311.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8562959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).