2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine

C15H14N6S — CID 168605977

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H14N6S/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21)
InChIKeyCRMQPZSVSFAWJC-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.18
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168605977) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168605977
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H14N6S/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21)
InChIKeyCRMQPZSVSFAWJC-UHFFFAOYSA-N
XLogP2.18
TPSA115.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.18
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

4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
1-(diaminomethylidene)-2-[4-(6-methyl-2-pyridinyl)phenyl]guanidine
CID 168602688
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
CID 168604685
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168605977) is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is CRMQPZSVSFAWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S/c16-14(17)21-15(18)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H6,16,17,18,19,21).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 310.39 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).