1-butyl-3-(nonanoylamino)thiourea

C14H29N3OS — CID 11196965

IUPAC1-butyl-3-(nonanoylamino)thiourea
SMILESCCCCCCCCC(=O)NNC(=S)NCCCC
InChIInChI=1S/C14H29N3OS/c1-3-5-7-8-9-10-11-13(18)16-17-14(19)15-12-6-4-2/h3-12H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyVUCQQWPXCGNSGZ-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.03
Rot. Bonds10

About 1-butyl-3-(nonanoylamino)thiourea

1-butyl-3-(nonanoylamino)thiourea (PubChem CID 11196965) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is 1-butyl-3-(nonanoylamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(nonanoylamino)thiourea
PubChem CID11196965
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC Name1-butyl-3-(nonanoylamino)thiourea
SMILESCCCCCCCCC(=O)NNC(=S)NCCCC
InChIInChI=1S/C14H29N3OS/c1-3-5-7-8-9-10-11-13(18)16-17-14(19)15-12-6-4-2/h3-12H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyVUCQQWPXCGNSGZ-UHFFFAOYSA-N
XLogP3.03
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.03
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 1-butyl-3-(nonanoylamino)thiourea?
The IUPAC name of 1-butyl-3-(nonanoylamino)thiourea (CID 11196965) is 1-butyl-3-(nonanoylamino)thiourea.
What is the SMILES notation for 1-butyl-3-(nonanoylamino)thiourea?
The canonical SMILES for 1-butyl-3-(nonanoylamino)thiourea is CCCCCCCCC(=O)NNC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-(nonanoylamino)thiourea?
The InChIKey is VUCQQWPXCGNSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-3-5-7-8-9-10-11-13(18)16-17-14(19)15-12-6-4-2/h3-12H2,1-2H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-butyl-3-(nonanoylamino)thiourea?
1-butyl-3-(nonanoylamino)thiourea has a molecular weight of 287.47 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(nonanoylamino)thiourea is sourced from PubChem (CID 11196965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).