1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea

C16H15FN4O3S2 — CID 8682823

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN4O3S2/c17-11-1-7-14(8-2-11)26-10-9-15(22)19-20-16(25)18-12-3-5-13(6-4-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25)
InChIKeyIAUDQHAGSCLOMY-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea

1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea (PubChem CID 8682823) has the molecular formula C16H15FN4O3S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
PubChem CID8682823
Molecular FormulaC16H15FN4O3S2
Molecular Weight394.45 g/mol
Exact Mass394.06
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN4O3S2/c17-11-1-7-14(8-2-11)26-10-9-15(22)19-20-16(25)18-12-3-5-13(6-4-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25)
InChIKeyIAUDQHAGSCLOMY-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
CID 51179263
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide
CID 9036506
N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926016
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea (CID 8682823) is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea is O=C(CCSc1ccc(F)cc1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea?
The InChIKey is IAUDQHAGSCLOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3S2/c17-11-1-7-14(8-2-11)26-10-9-15(22)19-20-16(25)18-12-3-5-13(6-4-12)21(23)24/h1-8H,9-10H2,(H,19,22)(H2,18,20,25).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea?
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea has a molecular weight of 394.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8682823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).