1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea

C14H19Cl2N3OS2 — CID 9425756

IUPAC1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3OS2/c1-14(2,3)17-13(21)19-18-12(20)8-22-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,21)
InChIKeySTZKYUCTQKVXNN-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.52
Rot. Bonds4

About 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea

1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 9425756) has the molecular formula C14H19Cl2N3OS2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID9425756
Molecular FormulaC14H19Cl2N3OS2
Molecular Weight380.37 g/mol
Exact Mass379.03
IUPAC Name1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3OS2/c1-14(2,3)17-13(21)19-18-12(20)8-22-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,21)
InChIKeySTZKYUCTQKVXNN-UHFFFAOYSA-N
XLogP3.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.52
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-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea (CID 9425756) is 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is STZKYUCTQKVXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3OS2/c1-14(2,3)17-13(21)19-18-12(20)8-22-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 380.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 9425756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).