1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea

C13H15Cl2N3OS2 — CID 2206355

IUPAC1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3OS2/c1-2-5-16-13(20)18-17-12(19)8-21-7-9-3-4-10(14)11(15)6-9/h2-4,6H,1,5,7-8H2,(H,17,19)(H2,16,18,20)
InChIKeyFJOAZVPTGFDVGN-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.91
Rot. Bonds6

About 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea

1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea (PubChem CID 2206355) has the molecular formula C13H15Cl2N3OS2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea
PubChem CID2206355
Molecular FormulaC13H15Cl2N3OS2
Molecular Weight364.32 g/mol
Exact Mass363.00
IUPAC Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3OS2/c1-2-5-16-13(20)18-17-12(19)8-21-7-9-3-4-10(14)11(15)6-9/h2-4,6H,1,5,7-8H2,(H,17,19)(H2,16,18,20)
InChIKeyFJOAZVPTGFDVGN-UHFFFAOYSA-N
XLogP2.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea (CID 2206355) is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea?
The InChIKey is FJOAZVPTGFDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS2/c1-2-5-16-13(20)18-17-12(19)8-21-7-9-3-4-10(14)11(15)6-9/h2-4,6H,1,5,7-8H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea?
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea has a molecular weight of 364.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 2206355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).