1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea

C15H26N6OS — CID 164626370

IUPAC1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/C1CCc2nc(N)sc2C1
InChIInChI=1S/C15H26N6OS/c1-2-3-4-5-8-18-15(22)21-13(16)19-10-6-7-11-12(9-10)23-14(17)20-11/h10H,2-9H2,1H3,(H2,17,20)(H4,16,18,19,21,22)
InChIKeyFZTHGRYFMPGYHV-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.78
Rot. Bonds6

About 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea

1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea (PubChem CID 164626370) has the molecular formula C15H26N6OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea.

Molecular Properties

Compound Name1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea
PubChem CID164626370
Molecular FormulaC15H26N6OS
Molecular Weight338.48 g/mol
Exact Mass338.19
IUPAC Name1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/C1CCc2nc(N)sc2C1
InChIInChI=1S/C15H26N6OS/c1-2-3-4-5-8-18-15(22)21-13(16)19-10-6-7-11-12(9-10)23-14(17)20-11/h10H,2-9H2,1H3,(H2,17,20)(H4,16,18,19,21,22)
InChIKeyFZTHGRYFMPGYHV-UHFFFAOYSA-N
XLogP1.78
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea?
The IUPAC name of 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea (CID 164626370) is 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea.
What is the SMILES notation for 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea?
The canonical SMILES for 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea is CCCCCCNC(=O)N/C(N)=N/C1CCc2nc(N)sc2C1.
What is the InChIKey of 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea?
The InChIKey is FZTHGRYFMPGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6OS/c1-2-3-4-5-8-18-15(22)21-13(16)19-10-6-7-11-12(9-10)23-14(17)20-11/h10H,2-9H2,1H3,(H2,17,20)(H4,16,18,19,21,22).
What are the key properties of 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea?
1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea has a molecular weight of 338.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamimidoyl]-3-hexylurea is sourced from PubChem (CID 164626370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).