1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C19H23N3O2S2 — CID 2957234

IUPAC1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(-c2c(C(=O)NNC(=S)NCC3CCCO3)csc2C)cc1
InChIInChI=1S/C19H23N3O2S2/c1-12-5-7-14(8-6-12)17-13(2)26-11-16(17)18(23)21-22-19(25)20-10-15-4-3-9-24-15/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyCUEBHVUXWKGNRQ-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.32
Rot. Bonds4

About 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2957234) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2957234
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(-c2c(C(=O)NNC(=S)NCC3CCCO3)csc2C)cc1
InChIInChI=1S/C19H23N3O2S2/c1-12-5-7-14(8-6-12)17-13(2)26-11-16(17)18(23)21-22-19(25)20-10-15-4-3-9-24-15/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyCUEBHVUXWKGNRQ-UHFFFAOYSA-N
XLogP3.32
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.32
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-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 2957234) is 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(-c2c(C(=O)NNC(=S)NCC3CCCO3)csc2C)cc1.
What is the InChIKey of 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CUEBHVUXWKGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-12-5-7-14(8-6-12)17-13(2)26-11-16(17)18(23)21-22-19(25)20-10-15-4-3-9-24-15/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 389.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2957234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).