1-amino-3-octan-2-ylthiourea

C9H21N3S — CID 61480356

IUPAC1-amino-3-octan-2-ylthiourea
SMILESCCCCCCC(C)NC(=S)NN
InChIInChI=1S/C9H21N3S/c1-3-4-5-6-7-8(2)11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)
InChIKeyJHYBSSQMSSCIAP-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.68
Rot. Bonds6

About 1-amino-3-octan-2-ylthiourea

1-amino-3-octan-2-ylthiourea (PubChem CID 61480356) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-amino-3-octan-2-ylthiourea.

Molecular Properties

Compound Name1-amino-3-octan-2-ylthiourea
PubChem CID61480356
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-amino-3-octan-2-ylthiourea
SMILESCCCCCCC(C)NC(=S)NN
InChIInChI=1S/C9H21N3S/c1-3-4-5-6-7-8(2)11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)
InChIKeyJHYBSSQMSSCIAP-UHFFFAOYSA-N
XLogP1.68
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

tetradecan-2-ylthiourea
CID 21132755
1-butyl-3-heptan-2-ylthiourea
CID 19650957
N-dodecan-2-ylpropanamide
CID 174988669
1-amino-3-heptan-2-yl-2-propylguanidine
CID 104885589
1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132830
sodium N-heptan-2-ylcarbamodithioate
CID 23720858
1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132831
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-hexadecan-2-ylhydroxylamine
CID 54390562
1-amino-3-decylthiourea
CID 4614128
N-tetradecan-2-yltetradecan-2-amine
CID 20841578

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-octan-2-ylthiourea?
The IUPAC name of 1-amino-3-octan-2-ylthiourea (CID 61480356) is 1-amino-3-octan-2-ylthiourea.
What is the SMILES notation for 1-amino-3-octan-2-ylthiourea?
The canonical SMILES for 1-amino-3-octan-2-ylthiourea is CCCCCCC(C)NC(=S)NN.
What is the InChIKey of 1-amino-3-octan-2-ylthiourea?
The InChIKey is JHYBSSQMSSCIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-3-4-5-6-7-8(2)11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-3-octan-2-ylthiourea?
1-amino-3-octan-2-ylthiourea has a molecular weight of 203.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-octan-2-ylthiourea is sourced from PubChem (CID 61480356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).