(dodecylamino)thiourea

C13H29N3S — CID 141426040

IUPAC(dodecylamino)thiourea
SMILESCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C13H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-16-13(14)17/h15H,2-12H2,1H3,(H3,14,16,17)
InChIKeyKYVKHZBHWQDNOQ-UHFFFAOYSA-N
MW259.46 g/mol
LogP3.25
Rot. Bonds12

About (dodecylamino)thiourea

(dodecylamino)thiourea (PubChem CID 141426040) has the molecular formula C13H29N3S and a molecular weight of 259.46 g/mol. Its IUPAC name is (dodecylamino)thiourea.

Molecular Properties

Compound Name(dodecylamino)thiourea
PubChem CID141426040
Molecular FormulaC13H29N3S
Molecular Weight259.46 g/mol
Exact Mass259.21
IUPAC Name(dodecylamino)thiourea
SMILESCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C13H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-16-13(14)17/h15H,2-12H2,1H3,(H3,14,16,17)
InChIKeyKYVKHZBHWQDNOQ-UHFFFAOYSA-N
XLogP3.25
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
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 (dodecylamino)thiourea?
The IUPAC name of (dodecylamino)thiourea (CID 141426040) is (dodecylamino)thiourea.
What is the SMILES notation for (dodecylamino)thiourea?
The canonical SMILES for (dodecylamino)thiourea is CCCCCCCCCCCCNNC(N)=S.
What is the InChIKey of (dodecylamino)thiourea?
The InChIKey is KYVKHZBHWQDNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-16-13(14)17/h15H,2-12H2,1H3,(H3,14,16,17).
What are the key properties of (dodecylamino)thiourea?
(dodecylamino)thiourea has a molecular weight of 259.46 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (dodecylamino)thiourea is sourced from PubChem (CID 141426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).