1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea

C17H21N3O2S2 — CID 59087953

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-17(2,3)13-6-4-12(5-7-13)10-18-16(23)19-11-14-8-9-15(24-14)20(21)22/h4-9H,10-11H2,1-3H3,(H2,18,19,23)
InChIKeyFQOFRRSIQMRYBC-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.12
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea (PubChem CID 59087953) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
PubChem CID59087953
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-17(2,3)13-6-4-12(5-7-13)10-18-16(23)19-11-14-8-9-15(24-14)20(21)22/h4-9H,10-11H2,1-3H3,(H2,18,19,23)
InChIKeyFQOFRRSIQMRYBC-UHFFFAOYSA-N
XLogP4.12
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea with MolForge

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Related Compounds

5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 112738050
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
CID 69058832
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
CID 59088087
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 113375105

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea (CID 59087953) is 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea?
The InChIKey is FQOFRRSIQMRYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-17(2,3)13-6-4-12(5-7-13)10-18-16(23)19-11-14-8-9-15(24-14)20(21)22/h4-9H,10-11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea is sourced from PubChem (CID 59087953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).