N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide

C18H20FN3OS — CID 47510248

IUPACN-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
SMILESCCc1ccc(NC(=S)NCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3OS/c1-2-13-3-9-16(10-4-13)22-18(24)21-12-11-20-17(23)14-5-7-15(19)8-6-14/h3-10H,2,11-12H2,1H3,(H,20,23)(H2,21,22,24)
InChIKeyDUSDBBDHHIDOOA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide

N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide (PubChem CID 47510248) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
PubChem CID47510248
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC NameN-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
SMILESCCc1ccc(NC(=S)NCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3OS/c1-2-13-3-9-16(10-4-13)22-18(24)21-12-11-20-17(23)14-5-7-15(19)8-6-14/h3-10H,2,11-12H2,1H3,(H,20,23)(H2,21,22,24)
InChIKeyDUSDBBDHHIDOOA-UHFFFAOYSA-N
XLogP3.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethylanilino)-2-oxoethyl]-4-fluorobenzamide
CID 26697243
N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide
CID 47510244
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878170
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018
4-[(4-fluorobenzoyl)amino]-N-[2-[(4-iodobenzoyl)amino]ethyl]benzamide
CID 121062019
4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide (CID 47510248) is N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide is CCc1ccc(NC(=S)NCCNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide?
The InChIKey is DUSDBBDHHIDOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-2-13-3-9-16(10-4-13)22-18(24)21-12-11-20-17(23)14-5-7-15(19)8-6-14/h3-10H,2,11-12H2,1H3,(H,20,23)(H2,21,22,24).
What are the key properties of N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide?
N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide has a molecular weight of 345.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 47510248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).