(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10ClFN4S — CID 59411815

IUPAC(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyPJFSDEMQAMLPCG-UHFFFAOYSA-N
MW260.72 g/mol
LogP1.92
Rot. Bonds2

About (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 59411815) has the molecular formula C9H10ClFN4S and a molecular weight of 260.72 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID59411815
Molecular FormulaC9H10ClFN4S
Molecular Weight260.72 g/mol
Exact Mass260.03
IUPAC Name(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyPJFSDEMQAMLPCG-UHFFFAOYSA-N
XLogP1.92
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.92
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
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
(2-chloro-6-fluorophenyl)methyl 3-(dimethylamino)prop-2-enimidothioate
CID 2805960
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083481
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082281
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83082863
3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996527

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 59411815) is (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is PJFSDEMQAMLPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15).
What are the key properties of (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 260.72 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 59411815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).