(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate

C10H14N4OS — CID 83082788

IUPAC(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1OC
InChIInChI=1S/C10H14N4OS/c1-15-8-5-3-2-4-7(8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
InChIKeySHJYRLMDMUPEBV-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.14
Rot. Bonds3

About (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082788) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082788
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1OC
InChIInChI=1S/C10H14N4OS/c1-15-8-5-3-2-4-7(8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
InChIKeySHJYRLMDMUPEBV-UHFFFAOYSA-N
XLogP1.14
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine
CID 83035117
1-(diaminomethylidene)-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 114165563
(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
CID 68625912
[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 73213198
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199
(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083142
(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776504
(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083019
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082788) is (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccccc1OC.
What is the InChIKey of (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is SHJYRLMDMUPEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-15-8-5-3-2-4-7(8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14).
What are the key properties of (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 238.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).