1,3-dibutyl-1-(dibutylamino)thiourea

C17H37N3S — CID 20549671

IUPAC1,3-dibutyl-1-(dibutylamino)thiourea
SMILESCCCCNC(=S)N(CCCC)N(CCCC)CCCC
InChIInChI=1S/C17H37N3S/c1-5-9-13-18-17(21)20(16-12-8-4)19(14-10-6-2)15-11-7-3/h5-16H2,1-4H3,(H,18,21)
InChIKeyYGSKEYPPUSTMDG-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.58
Rot. Bonds13

About 1,3-dibutyl-1-(dibutylamino)thiourea

1,3-dibutyl-1-(dibutylamino)thiourea (PubChem CID 20549671) has the molecular formula C17H37N3S and a molecular weight of 315.57 g/mol. Its IUPAC name is 1,3-dibutyl-1-(dibutylamino)thiourea.

Molecular Properties

Compound Name1,3-dibutyl-1-(dibutylamino)thiourea
PubChem CID20549671
Molecular FormulaC17H37N3S
Molecular Weight315.57 g/mol
Exact Mass315.27
IUPAC Name1,3-dibutyl-1-(dibutylamino)thiourea
SMILESCCCCNC(=S)N(CCCC)N(CCCC)CCCC
InChIInChI=1S/C17H37N3S/c1-5-9-13-18-17(21)20(16-12-8-4)19(14-10-6-2)15-11-7-3/h5-16H2,1-4H3,(H,18,21)
InChIKeyYGSKEYPPUSTMDG-UHFFFAOYSA-N
XLogP4.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-dibutyl-1-(dibutylamino)thiourea?
The IUPAC name of 1,3-dibutyl-1-(dibutylamino)thiourea (CID 20549671) is 1,3-dibutyl-1-(dibutylamino)thiourea.
What is the SMILES notation for 1,3-dibutyl-1-(dibutylamino)thiourea?
The canonical SMILES for 1,3-dibutyl-1-(dibutylamino)thiourea is CCCCNC(=S)N(CCCC)N(CCCC)CCCC.
What is the InChIKey of 1,3-dibutyl-1-(dibutylamino)thiourea?
The InChIKey is YGSKEYPPUSTMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3S/c1-5-9-13-18-17(21)20(16-12-8-4)19(14-10-6-2)15-11-7-3/h5-16H2,1-4H3,(H,18,21).
What are the key properties of 1,3-dibutyl-1-(dibutylamino)thiourea?
1,3-dibutyl-1-(dibutylamino)thiourea has a molecular weight of 315.57 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-(dibutylamino)thiourea is sourced from PubChem (CID 20549671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).