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

C14H21N3O2S2 — CID 2956997

IUPAC1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C14H21N3O2S2/c1-2-4-12-7-10(9-21-12)13(18)16-17-14(20)15-8-11-5-3-6-19-11/h7,9,11H,2-6,8H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyWFXKJRFOTSRFIJ-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.99
Rot. Bonds5

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

1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (PubChem CID 2956997) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
PubChem CID2956997
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1
InChIInChI=1S/C14H21N3O2S2/c1-2-4-12-7-10(9-21-12)13(18)16-17-14(20)15-8-11-5-3-6-19-11/h7,9,11H,2-6,8H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyWFXKJRFOTSRFIJ-UHFFFAOYSA-N
XLogP1.99
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.99
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

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-Ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607711
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
N-cyclohexyl-2-[(5-propyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 842878
1-[[5-Methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 2957234
1-[(4,5-Dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607796
1-[(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 16278042

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (CID 2956997) is 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is CCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is WFXKJRFOTSRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-2-4-12-7-10(9-21-12)13(18)16-17-14(20)15-8-11-5-3-6-19-11/h7,9,11H,2-6,8H2,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 2956997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).