1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C12H17N3O2S2 — CID 4607795

IUPAC1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C12H17N3O2S2/c1-8-5-9(7-19-8)11(16)14-15-12(18)13-6-10-3-2-4-17-10/h5,7,10H,2-4,6H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyXIALLCRKLCROGM-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.34
Rot. Bonds3

About 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4607795) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4607795
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C12H17N3O2S2/c1-8-5-9(7-19-8)11(16)14-15-12(18)13-6-10-3-2-4-17-10/h5,7,10H,2-4,6H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyXIALLCRKLCROGM-UHFFFAOYSA-N
XLogP1.34
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4607795) is 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1.
What is the InChIKey of 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is XIALLCRKLCROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-8-5-9(7-19-8)11(16)14-15-12(18)13-6-10-3-2-4-17-10/h5,7,10H,2-4,6H2,1H3,(H,14,16)(H2,13,15,18).
What are the key properties of 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 299.42 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4607795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).