1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea

C16H26N4O2S2 — CID 3025730

IUPAC1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1cnccc1NC1CCCCCCC1
InChIInChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23)
InChIKeyHACAXCYSHKSNPR-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.78
Rot. Bonds5

About 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea

1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea (PubChem CID 3025730) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea
PubChem CID3025730
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1cnccc1NC1CCCCCCC1
InChIInChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23)
InChIKeyHACAXCYSHKSNPR-UHFFFAOYSA-N
XLogP2.78
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea?
The IUPAC name of 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea (CID 3025730) is 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea.
What is the SMILES notation for 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea?
The canonical SMILES for 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea is CCNC(=S)NS(=O)(=O)c1cnccc1NC1CCCCCCC1.
What is the InChIKey of 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea?
The InChIKey is HACAXCYSHKSNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23).
What are the key properties of 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea?
1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea has a molecular weight of 370.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclooctylamino)-3-pyridinyl]sulfonyl]-3-ethylthiourea is sourced from PubChem (CID 3025730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).