1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea

C16H18ClN3OS2 — CID 2823760

IUPAC1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H18ClN3OS2/c1-16(2,3)18-15(22)20-19-14(21)13-9-8-12(23-13)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyPZSKSCRCSHSYNT-UHFFFAOYSA-N
MW367.93 g/mol
LogP3.98
Rot. Bonds2

About 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea

1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea (PubChem CID 2823760) has the molecular formula C16H18ClN3OS2 and a molecular weight of 367.93 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea
PubChem CID2823760
Molecular FormulaC16H18ClN3OS2
Molecular Weight367.93 g/mol
Exact Mass367.06
IUPAC Name1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H18ClN3OS2/c1-16(2,3)18-15(22)20-19-14(21)13-9-8-12(23-13)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyPZSKSCRCSHSYNT-UHFFFAOYSA-N
XLogP3.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.93
LogP ≤ 53.98
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-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea (CID 2823760) is 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea?
The InChIKey is PZSKSCRCSHSYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS2/c1-16(2,3)18-15(22)20-19-14(21)13-9-8-12(23-13)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea?
1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea has a molecular weight of 367.93 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 2823760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).