(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate

C10H14N4S — CID 11995627

IUPAC(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(C)cc1
InChIInChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
InChIKeyIMHUDBQFIZGFJO-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.44
Rot. Bonds2

About (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate

(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995627) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995627
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(C)cc1
InChIInChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
InChIKeyIMHUDBQFIZGFJO-UHFFFAOYSA-N
XLogP1.44
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.44
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-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83083220
[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 73213198
(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083142
(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082281
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083139

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995627) is (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is IMHUDBQFIZGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14).
What are the key properties of (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 222.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).