ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate

C18H21FN4S2 — CID 151894787

IUPACethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate
SMILESCCSC(N)=NC(=S)Nc1c(-c2cccnc2)cc(F)cc1C(C)C
InChIInChI=1S/C18H21FN4S2/c1-4-25-17(20)23-18(24)22-16-14(11(2)3)8-13(19)9-15(16)12-6-5-7-21-10-12/h5-11H,4H2,1-3H3,(H3,20,22,23,24)
InChIKeySRMHKCOPBFUCFV-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.78
Rot. Bonds4

About ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate

ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate (PubChem CID 151894787) has the molecular formula C18H21FN4S2 and a molecular weight of 376.53 g/mol. Its IUPAC name is ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate
PubChem CID151894787
Molecular FormulaC18H21FN4S2
Molecular Weight376.53 g/mol
Exact Mass376.12
IUPAC Nameethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate
SMILESCCSC(N)=NC(=S)Nc1c(-c2cccnc2)cc(F)cc1C(C)C
InChIInChI=1S/C18H21FN4S2/c1-4-25-17(20)23-18(24)22-16-14(11(2)3)8-13(19)9-15(16)12-6-5-7-21-10-12/h5-11H,4H2,1-3H3,(H3,20,22,23,24)
InChIKeySRMHKCOPBFUCFV-UHFFFAOYSA-N
XLogP4.78
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea
CID 156695389
4-fluoro-2,6-dipyridin-3-ylaniline
CID 46316799
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
1-(amino-oxo-pyridin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146450693
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
CID 137380156
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
3-(5-fluoro-2-iodo-3-pyridin-3-ylphenyl)pyridine
CID 46316519
4-methyl-3-propan-2-yl-5-pyridin-3-ylpyridine
CID 89458114
2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide
CID 155464161
3-(4-fluoro-3-propan-2-ylphenyl)pyridine
CID 83381583
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 10537022
N-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
CID 155429408

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate (CID 151894787) is ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate is CCSC(N)=NC(=S)Nc1c(-c2cccnc2)cc(F)cc1C(C)C.
What is the InChIKey of ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate?
The InChIKey is SRMHKCOPBFUCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4S2/c1-4-25-17(20)23-18(24)22-16-14(11(2)3)8-13(19)9-15(16)12-6-5-7-21-10-12/h5-11H,4H2,1-3H3,(H3,20,22,23,24).
What are the key properties of ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate?
ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate has a molecular weight of 376.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate is sourced from PubChem (CID 151894787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).