N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine

C26H29N5S2 — CID 159128768

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)c1ccccc1.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H13N3.C13H16N2S2/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h1-10H,(H3,14,15);4-5,8-10,15H,1-3,6-7H2
InChIKeyKGPPKHDDLXBEEL-UHFFFAOYSA-N
MW475.69 g/mol
LogP6.94
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine (PubChem CID 159128768) has the molecular formula C26H29N5S2 and a molecular weight of 475.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
PubChem CID159128768
Molecular FormulaC26H29N5S2
Molecular Weight475.69 g/mol
Exact Mass475.19
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)c1ccccc1.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H13N3.C13H16N2S2/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h1-10H,(H3,14,15);4-5,8-10,15H,1-3,6-7H2
InChIKeyKGPPKHDDLXBEEL-UHFFFAOYSA-N
XLogP6.94
TPSA78.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.69
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 88802401
2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
CID 175412087
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine (CID 159128768) is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine is [H]/N=C(\N)N(c1ccccc1)c1ccccc1.c1ccc2sc(SNC3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine?
The InChIKey is KGPPKHDDLXBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.C13H16N2S2/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h1-10H,(H3,14,15);4-5,8-10,15H,1-3,6-7H2.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine?
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine has a molecular weight of 475.69 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine is sourced from PubChem (CID 159128768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).