1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea

C17H15N3OS2 — CID 17373493

IUPAC1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cccc3ccccc23)cs1
InChIInChI=1S/C17H15N3OS2/c1-11-9-13(10-23-11)16(21)19-20-17(22)18-15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyURGGCQLIRRNBIL-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.84
Rot. Bonds2

About 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea

1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea (PubChem CID 17373493) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
PubChem CID17373493
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cccc3ccccc23)cs1
InChIInChI=1S/C17H15N3OS2/c1-11-9-13(10-23-11)16(21)19-20-17(22)18-15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyURGGCQLIRRNBIL-UHFFFAOYSA-N
XLogP3.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea (CID 17373493) is 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea is Cc1cc(C(=O)NNC(=S)Nc2cccc3ccccc23)cs1.
What is the InChIKey of 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea?
The InChIKey is URGGCQLIRRNBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-11-9-13(10-23-11)16(21)19-20-17(22)18-15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea?
1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea has a molecular weight of 341.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 17373493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).