(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride

C9H11Cl2FN4S — CID 68625912

IUPAC(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)SCc1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClFN4S.ClH/c10-7-3-6(11)2-1-5(7)4-16-9(14)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15);1H
InChIKeyYPKFBSIMDRGTHX-UHFFFAOYSA-N
MW297.19 g/mol
LogP2.34
Rot. Bonds2

About (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride

(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride (PubChem CID 68625912) has the molecular formula C9H11Cl2FN4S and a molecular weight of 297.19 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
PubChem CID68625912
Molecular FormulaC9H11Cl2FN4S
Molecular Weight297.19 g/mol
Exact Mass296.01
IUPAC Name(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)SCc1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClFN4S.ClH/c10-7-3-6(11)2-1-5(7)4-16-9(14)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15);1H
InChIKeyYPKFBSIMDRGTHX-UHFFFAOYSA-N
XLogP2.34
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199
(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 104889132
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83082863
(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082492
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83083571
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid
CID 23329786

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride (CID 68625912) is (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride is Cl.[H]/N=C(/N=C(N)N)SCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride?
The InChIKey is YPKFBSIMDRGTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4S.ClH/c10-7-3-6(11)2-1-5(7)4-16-9(14)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15);1H.
What are the key properties of (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride?
(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride has a molecular weight of 297.19 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride is sourced from PubChem (CID 68625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).