1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea

C16H15FN4O3S2 — CID 3844116

IUPAC1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(CSCc1ccccc1F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN4O3S2/c17-14-4-2-1-3-11(14)9-26-10-15(22)19-20-16(25)18-12-5-7-13(8-6-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25)
InChIKeyHYRWFGPZIRTXDA-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.98
Rot. Bonds6

About 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea

1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 3844116) has the molecular formula C16H15FN4O3S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID3844116
Molecular FormulaC16H15FN4O3S2
Molecular Weight394.45 g/mol
Exact Mass394.06
IUPAC Name1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(CSCc1ccccc1F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN4O3S2/c17-14-4-2-1-3-11(14)9-26-10-15(22)19-20-16(25)18-12-5-7-13(8-6-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25)
InChIKeyHYRWFGPZIRTXDA-UHFFFAOYSA-N
XLogP2.98
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.98
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-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
CID 8682823
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
CID 174556090
N-(3,4-difluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 31087396
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea (CID 3844116) is 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea is O=C(CSCc1ccccc1F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is HYRWFGPZIRTXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S2/c17-14-4-2-1-3-11(14)9-26-10-15(22)19-20-16(25)18-12-5-7-13(8-6-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25).
What are the key properties of 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 394.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 3844116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).