1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C14H21N3O2S2 — CID 4607710

IUPAC1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C
InChIInChI=1S/C14H21N3O2S2/c1-3-11-9(2)21-8-12(11)13(18)16-17-14(20)15-7-10-5-4-6-19-10/h8,10H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyDLQDZSLVCDWDJQ-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.91
Rot. Bonds4

About 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4607710) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4607710
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C
InChIInChI=1S/C14H21N3O2S2/c1-3-11-9(2)21-8-12(11)13(18)16-17-14(20)15-7-10-5-4-6-19-10/h8,10H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyDLQDZSLVCDWDJQ-UHFFFAOYSA-N
XLogP1.91
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.91
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-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4607710) is 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C.
What is the InChIKey of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DLQDZSLVCDWDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-3-11-9(2)21-8-12(11)13(18)16-17-14(20)15-7-10-5-4-6-19-10/h8,10H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4607710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).