1,3-bis[1-(dimethylamino)butyl]thiourea

C13H30N4S — CID 20555364

IUPAC1,3-bis[1-(dimethylamino)butyl]thiourea
SMILESCCCC(NC(=S)NC(CCC)N(C)C)N(C)C
InChIInChI=1S/C13H30N4S/c1-7-9-11(16(3)4)14-13(18)15-12(10-8-2)17(5)6/h11-12H,7-10H2,1-6H3,(H2,14,15,18)
InChIKeyIIRUYMBEOBUFMS-UHFFFAOYSA-N
MW274.48 g/mol
LogP1.83
Rot. Bonds8

About 1,3-bis[1-(dimethylamino)butyl]thiourea

1,3-bis[1-(dimethylamino)butyl]thiourea (PubChem CID 20555364) has the molecular formula C13H30N4S and a molecular weight of 274.48 g/mol. Its IUPAC name is 1,3-bis[1-(dimethylamino)butyl]thiourea.

Molecular Properties

Compound Name1,3-bis[1-(dimethylamino)butyl]thiourea
PubChem CID20555364
Molecular FormulaC13H30N4S
Molecular Weight274.48 g/mol
Exact Mass274.22
IUPAC Name1,3-bis[1-(dimethylamino)butyl]thiourea
SMILESCCCC(NC(=S)NC(CCC)N(C)C)N(C)C
InChIInChI=1S/C13H30N4S/c1-7-9-11(16(3)4)14-13(18)15-12(10-8-2)17(5)6/h11-12H,7-10H2,1-6H3,(H2,14,15,18)
InChIKeyIIRUYMBEOBUFMS-UHFFFAOYSA-N
XLogP1.83
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(dimethylamino)butyl]thiourea?
The IUPAC name of 1,3-bis[1-(dimethylamino)butyl]thiourea (CID 20555364) is 1,3-bis[1-(dimethylamino)butyl]thiourea.
What is the SMILES notation for 1,3-bis[1-(dimethylamino)butyl]thiourea?
The canonical SMILES for 1,3-bis[1-(dimethylamino)butyl]thiourea is CCCC(NC(=S)NC(CCC)N(C)C)N(C)C.
What is the InChIKey of 1,3-bis[1-(dimethylamino)butyl]thiourea?
The InChIKey is IIRUYMBEOBUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4S/c1-7-9-11(16(3)4)14-13(18)15-12(10-8-2)17(5)6/h11-12H,7-10H2,1-6H3,(H2,14,15,18).
What are the key properties of 1,3-bis[1-(dimethylamino)butyl]thiourea?
1,3-bis[1-(dimethylamino)butyl]thiourea has a molecular weight of 274.48 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(dimethylamino)butyl]thiourea is sourced from PubChem (CID 20555364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).