1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea

C13H13N3O2S — CID 877023

IUPAC1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-9-11(7-8-18-9)12(17)15-16-13(19)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyNMHPVJXPRNWBMG-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.22
Rot. Bonds2

About 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea

1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 877023) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea
PubChem CID877023
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C13H13N3O2S/c1-9-11(7-8-18-9)12(17)15-16-13(19)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyNMHPVJXPRNWBMG-UHFFFAOYSA-N
XLogP2.22
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.22
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-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea (CID 877023) is 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea is Cc1occc1C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is NMHPVJXPRNWBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-11(7-8-18-9)12(17)15-16-13(19)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea?
1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea has a molecular weight of 275.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylfuran-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 877023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).