(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10F2N4S — CID 25229082

IUPAC(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(F)cc1F
InChIInChI=1S/C9H10F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyZRIRAKKRMLPRKF-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.41
Rot. Bonds2

About (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 25229082) has the molecular formula C9H10F2N4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID25229082
Molecular FormulaC9H10F2N4S
Molecular Weight244.27 g/mol
Exact Mass244.06
IUPAC Name(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(F)cc1F
InChIInChI=1S/C9H10F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyZRIRAKKRMLPRKF-UHFFFAOYSA-N
XLogP1.41
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.41
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

S-Benzylthiuronium chloride
CID 10852
(1,4-Phenylene)bis(methylene) dicarbamimidothioate
CID 82645
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 12526770
Benzyl Carbamimidothioate
CID 5138
Amino(benzylsulfanyl)methaniminium chloride
CID 2765856
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
3-({[(3-{[(Carbamimidamidomethanimidoyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995625
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
2-Phenethyl-isothiourea
CID 410658
3-[({[3,5-Bis(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
CID 11995530
(4-Methylphenyl)methyl carbamimidothioate
CID 416231

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 25229082) is (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ZRIRAKKRMLPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15).
What are the key properties of (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 244.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 25229082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).