(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

C10H12N8S — CID 83083019

IUPAC(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnnn1-c1ccccc1
InChIInChI=1S/C10H12N8S/c11-9(12)14-10(13)19-6-8-15-16-17-18(8)7-4-2-1-3-5-7/h1-5H,6H2,(H5,11,12,13,14)
InChIKeyHZFGGVBCMRQEOW-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.10
Rot. Bonds3

About (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083019) has the molecular formula C10H12N8S and a molecular weight of 276.33 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083019
Molecular FormulaC10H12N8S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnnn1-c1ccccc1
InChIInChI=1S/C10H12N8S/c11-9(12)14-10(13)19-6-8-15-16-17-18(8)7-4-2-1-3-5-7/h1-5H,6H2,(H5,11,12,13,14)
InChIKeyHZFGGVBCMRQEOW-UHFFFAOYSA-N
XLogP0.10
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083228
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
2-(1-phenyltetrazol-5-yl)ethanamine
CID 64981210
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302821
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
CID 52561068
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083019) is (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1nnnn1-c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is HZFGGVBCMRQEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8S/c11-9(12)14-10(13)19-6-8-15-16-17-18(8)7-4-2-1-3-5-7/h1-5H,6H2,(H5,11,12,13,14).
What are the key properties of (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 276.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).