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

C16H16N4O3S2 — CID 22831033

IUPAC1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H16N4O3S2/c21-15(11-25-14-8-6-13(7-9-14)20(22)23)18-19-16(24)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,21)(H2,17,19,24)
InChIKeyDBRUCWYFZIAZJR-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.38
Rot. Bonds6

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

1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea (PubChem CID 22831033) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
PubChem CID22831033
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H16N4O3S2/c21-15(11-25-14-8-6-13(7-9-14)20(22)23)18-19-16(24)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,21)(H2,17,19,24)
InChIKeyDBRUCWYFZIAZJR-UHFFFAOYSA-N
XLogP2.38
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.38
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-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 9425614
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
2-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 35929032
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
2-(4-nitrophenyl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 41288200

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea (CID 22831033) is 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea is O=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
The InChIKey is DBRUCWYFZIAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c21-15(11-25-14-8-6-13(7-9-14)20(22)23)18-19-16(24)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,21)(H2,17,19,24).
What are the key properties of 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea?
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea has a molecular weight of 376.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 22831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).