3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine

C15H16N6S2 — CID 3034162

IUPAC3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H11N5.C7H5NS2/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;9-7-8-5-3-1-2-4-6(5)10-7/h1-5H,(H6,9,10,11,12,13);1-4H,(H,8,9)
InChIKeyHQXQVKSGCXSRGH-UHFFFAOYSA-N
MW344.47 g/mol
LogP2.87
Rot. Bonds1

About 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine

3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine (PubChem CID 3034162) has the molecular formula C15H16N6S2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine
PubChem CID3034162
Molecular FormulaC15H16N6S2
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC Name3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H11N5.C7H5NS2/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;9-7-8-5-3-1-2-4-6(5)10-7/h1-5H,(H6,9,10,11,12,13);1-4H,(H,8,9)
InChIKeyHQXQVKSGCXSRGH-UHFFFAOYSA-N
XLogP2.87
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
2,2-Pentamethylenebenzothiazoline
CID 352218
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 5754122
2(3h)-benzothiazolethione, zinc salt
CID 3000735
3-Phenylbenzothiazoline-2-thione
CID 4626539
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine (CID 3034162) is 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine is NC(N)=N/C(N)=N/c1ccccc1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine?
The InChIKey is HQXQVKSGCXSRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5.C7H5NS2/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;9-7-8-5-3-1-2-4-6(5)10-7/h1-5H,(H6,9,10,11,12,13);1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine?
3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine has a molecular weight of 344.47 g/mol, XLogP of 2.87, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;1-(diaminomethylidene)-2-phenylguanidine is sourced from PubChem (CID 3034162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).