4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C19H25FN6S — CID 18933366

IUPAC4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C19H25FN6S/c1-25-17(22)16(12-21)18(26(2)19(25)27)24-11-5-3-4-10-23-13-14-6-8-15(20)9-7-14/h6-9,23H,3-5,10-11,13,22H2,1-2H3/b24-18-
InChIKeyJIAPNDLIWJFGLY-MOHJPFBDSA-N
MW388.52 g/mol
LogP2.55
Rot. Bonds8

About 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933366) has the molecular formula C19H25FN6S and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933366
Molecular FormulaC19H25FN6S
Molecular Weight388.52 g/mol
Exact Mass388.18
IUPAC Name4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C19H25FN6S/c1-25-17(22)16(12-21)18(26(2)19(25)27)24-11-5-3-4-10-23-13-14-6-8-15(20)9-7-14/h6-9,23H,3-5,10-11,13,22H2,1-2H3/b24-18-
InChIKeyJIAPNDLIWJFGLY-MOHJPFBDSA-N
XLogP2.55
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-Allyl-3-(1-benzyl-1H-pyridin-2-ylidene)-thiourea
CID 5368602
1-(N-benzyl-C-phenylcarbonimidoyl)-3-methylthiourea
CID 13701963
6-phenyl-4-(1-piperidyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 45028811
1-[(2E)-1-Benzylpyridin-2-ylidene]-3-(prop-2-EN-1-YL)thiourea
CID 1831361
2-[[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile
CID 18918121
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933286
4-Benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933302
tert-butyl N-[5-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]pentyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 18933305
4-Amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933309
4-Amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933310
4-Amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933317
1-Benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933358

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933366) is 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CCCCCNCc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is JIAPNDLIWJFGLY-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H25FN6S/c1-25-17(22)16(12-21)18(26(2)19(25)27)24-11-5-3-4-10-23-13-14-6-8-15(20)9-7-14/h6-9,23H,3-5,10-11,13,22H2,1-2H3/b24-18-.
What are the key properties of 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).