1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea

C13H18N4O3S2 — CID 9425614

IUPAC1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3S2/c1-13(2,3)14-12(21)16-15-11(18)8-22-10-6-4-9(5-7-10)17(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H2,14,16,21)
InChIKeyOSUUHHCIUHIXKB-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.98
Rot. Bonds4

About 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea

1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea (PubChem CID 9425614) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
PubChem CID9425614
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC Name1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3S2/c1-13(2,3)14-12(21)16-15-11(18)8-22-10-6-4-9(5-7-10)17(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H2,14,16,21)
InChIKeyOSUUHHCIUHIXKB-UHFFFAOYSA-N
XLogP1.98
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
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-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
2-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 35929032
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea (CID 9425614) is 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The InChIKey is OSUUHHCIUHIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-13(2,3)14-12(21)16-15-11(18)8-22-10-6-4-9(5-7-10)17(19)20/h4-7H,8H2,1-3H3,(H,15,18)(H2,14,16,21).
What are the key properties of 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea has a molecular weight of 342.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 9425614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).