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

C13H19N3O2S2 — CID 4607711

IUPAC1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C13H19N3O2S2/c1-2-11-6-9(8-20-11)12(17)15-16-13(19)14-7-10-4-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,15,17)(H2,14,16,19)
InChIKeyCDVOUCGJZSXISI-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.60
Rot. Bonds4

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

1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4607711) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4607711
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C13H19N3O2S2/c1-2-11-6-9(8-20-11)12(17)15-16-13(19)14-7-10-4-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,15,17)(H2,14,16,19)
InChIKeyCDVOUCGJZSXISI-UHFFFAOYSA-N
XLogP1.60
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.60
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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Related Compounds

N-cyclohexyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843013
5-Ethyl-3-thiophenecarboxylic acid 2-[(cyclohexylamino)thioxomethyl]hydrazide
CID 843031
N-cyclohexyl-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231795
1-(2-Methoxyethyl)-3-(thiophene-2-carbonylamino)thiourea
CID 1951745
1-[(5-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 16554084
N-ethyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1767171
N-butyl-2-[(5-ethyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 4129448
1-[(5-Methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607709
1-[(4-Ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607710
1-[(5-Methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607795
1-Butyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea
CID 5061369
1-Butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
CID 5172669

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4607711) is 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is CCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1.
What is the InChIKey of 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CDVOUCGJZSXISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-2-11-6-9(8-20-11)12(17)15-16-13(19)14-7-10-4-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 313.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4607711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).