1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea

C17H21N3OS2 — CID 5205933

IUPAC1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1
InChIInChI=1S/C17H21N3OS2/c1-3-7-15-10-14(11-23-15)16(21)19-20-17(22)18-12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyCSYZIXIRNFIWDE-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.57
Rot. Bonds5

About 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea

1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (PubChem CID 5205933) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
PubChem CID5205933
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1
InChIInChI=1S/C17H21N3OS2/c1-3-7-15-10-14(11-23-15)16(21)19-20-17(22)18-12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyCSYZIXIRNFIWDE-UHFFFAOYSA-N
XLogP3.57
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (CID 5205933) is 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is CCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1.
What is the InChIKey of 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is CSYZIXIRNFIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-3-7-15-10-14(11-23-15)16(21)19-20-17(22)18-12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 347.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 5205933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).