1-amino-3-cyclododecylthiourea

C13H27N3S — CID 2730977

IUPAC1-amino-3-cyclododecylthiourea
SMILESNNC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C13H27N3S/c14-16-13(17)15-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,14H2,(H2,15,16,17)
InChIKeyKTGYYSZJKYLPNK-UHFFFAOYSA-N
MW257.45 g/mol
LogP3.00
Rot. Bonds1

About 1-amino-3-cyclododecylthiourea

1-amino-3-cyclododecylthiourea (PubChem CID 2730977) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 1-amino-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-amino-3-cyclododecylthiourea
PubChem CID2730977
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name1-amino-3-cyclododecylthiourea
SMILESNNC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C13H27N3S/c14-16-13(17)15-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,14H2,(H2,15,16,17)
InChIKeyKTGYYSZJKYLPNK-UHFFFAOYSA-N
XLogP3.00
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-3-cyclododecylthiourea?
The IUPAC name of 1-amino-3-cyclododecylthiourea (CID 2730977) is 1-amino-3-cyclododecylthiourea.
What is the SMILES notation for 1-amino-3-cyclododecylthiourea?
The canonical SMILES for 1-amino-3-cyclododecylthiourea is NNC(=S)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-amino-3-cyclododecylthiourea?
The InChIKey is KTGYYSZJKYLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c14-16-13(17)15-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,14H2,(H2,15,16,17).
What are the key properties of 1-amino-3-cyclododecylthiourea?
1-amino-3-cyclododecylthiourea has a molecular weight of 257.45 g/mol, XLogP of 3.00, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclododecylthiourea is sourced from PubChem (CID 2730977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).