N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide

C18H18F2N4S — CID 142265957

IUPACN'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide
SMILESFc1ccc(/N=C/N/C(=C\S)c2ccc(N3CCCC3)nc2)c(F)c1
InChIInChI=1S/C18H18F2N4S/c19-14-4-5-16(15(20)9-14)22-12-23-17(11-25)13-3-6-18(21-10-13)24-7-1-2-8-24/h3-6,9-12,25H,1-2,7-8H2,(H,22,23)/b17-11-
InChIKeyPWXALZBIZAHTCI-BOPFTXTBSA-N
MW360.43 g/mol
LogP4.14
Rot. Bonds5

About N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide

N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide (PubChem CID 142265957) has the molecular formula C18H18F2N4S and a molecular weight of 360.43 g/mol. Its IUPAC name is N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide.

Molecular Properties

Compound NameN'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide
PubChem CID142265957
Molecular FormulaC18H18F2N4S
Molecular Weight360.43 g/mol
Exact Mass360.12
IUPAC NameN'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide
SMILESFc1ccc(/N=C/N/C(=C\S)c2ccc(N3CCCC3)nc2)c(F)c1
InChIInChI=1S/C18H18F2N4S/c19-14-4-5-16(15(20)9-14)22-12-23-17(11-25)13-3-6-18(21-10-13)24-7-1-2-8-24/h3-6,9-12,25H,1-2,7-8H2,(H,22,23)/b17-11-
InChIKeyPWXALZBIZAHTCI-BOPFTXTBSA-N
XLogP4.14
TPSA40.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpyridin-2-yl)-3-[2-[N-methyl-3-(trifluoromethyl)anilino]ethyl]thiourea
CID 49853062
N-(2,4-difluorophenyl)-N'-(3-methyl-2-pyridinyl)thiourea
CID 971985
Dimethyl{4-[(2-pyridylamino)methyl]phenyl}amine
CID 975588
7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol
CID 2049442
N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carbothioamide
CID 2795668
4-N-[3-[(4-fluorophenyl)methyl-pyridin-2-ylamino]propyl]-1-oxo-3-N-(pyridin-4-ylmethyl)-1,2,5-thiadiazole-3,4-diamine
CID 20207329
1-(4-methylpyridin-2-yl)-3-[(3R)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiourea
CID 49853180
(3R)-N-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)anilino]pyrrolidine-1-carbothioamide
CID 49853302
N-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidine-1-carbothioamide
CID 49853323
N-[(4-fluorophenyl)methyl]pyridin-2-amine
CID 462454
5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]pyridin-2-amine
CID 156286815
5-[(dimethylamino)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 156286816

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide?
The IUPAC name of N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide (CID 142265957) is N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide.
What is the SMILES notation for N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide?
The canonical SMILES for N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide is Fc1ccc(/N=C/N/C(=C\S)c2ccc(N3CCCC3)nc2)c(F)c1.
What is the InChIKey of N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide?
The InChIKey is PWXALZBIZAHTCI-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H18F2N4S/c19-14-4-5-16(15(20)9-14)22-12-23-17(11-25)13-3-6-18(21-10-13)24-7-1-2-8-24/h3-6,9-12,25H,1-2,7-8H2,(H,22,23)/b17-11-.
What are the key properties of N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide?
N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide has a molecular weight of 360.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-difluorophenyl)-N-[(Z)-1-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylethenyl]methanimidamide is sourced from PubChem (CID 142265957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).