1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea

C14H20ClN3OS2 — CID 9425788

IUPAC1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C14H20ClN3OS2/c1-14(2,3)16-13(20)18-17-12(19)9-21-8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyCUXMOGZDPSHGCK-UHFFFAOYSA-N
MW345.92 g/mol
LogP2.87
Rot. Bonds4

About 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea

1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 9425788) has the molecular formula C14H20ClN3OS2 and a molecular weight of 345.92 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID9425788
Molecular FormulaC14H20ClN3OS2
Molecular Weight345.92 g/mol
Exact Mass345.07
IUPAC Name1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C14H20ClN3OS2/c1-14(2,3)16-13(20)18-17-12(19)9-21-8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyCUXMOGZDPSHGCK-UHFFFAOYSA-N
XLogP2.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 52.87
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-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea (CID 9425788) is 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is CUXMOGZDPSHGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS2/c1-14(2,3)16-13(20)18-17-12(19)9-21-8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
1-tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 345.92 g/mol, XLogP of 2.87, 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-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 9425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).