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

C18H21N3O2S2 — CID 4607709

IUPAC1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1scc(C(=O)NNC(=S)NCC2CCCO2)c1-c1ccccc1
InChIInChI=1S/C18H21N3O2S2/c1-12-16(13-6-3-2-4-7-13)15(11-25-12)17(22)20-21-18(24)19-10-14-8-5-9-23-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyDQWDMCWMDQSIFY-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.01
Rot. Bonds4

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

1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4607709) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4607709
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1scc(C(=O)NNC(=S)NCC2CCCO2)c1-c1ccccc1
InChIInChI=1S/C18H21N3O2S2/c1-12-16(13-6-3-2-4-7-13)15(11-25-12)17(22)20-21-18(24)19-10-14-8-5-9-23-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyDQWDMCWMDQSIFY-UHFFFAOYSA-N
XLogP3.01
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.01
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-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4607709) is 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1scc(C(=O)NNC(=S)NCC2CCCO2)c1-c1ccccc1.
What is the InChIKey of 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DQWDMCWMDQSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-12-16(13-6-3-2-4-7-13)15(11-25-12)17(22)20-21-18(24)19-10-14-8-5-9-23-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 375.52 g/mol, XLogP of 3.01, 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-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).