4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione

C18H24ClN3S — CID 822500

IUPAC4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(Cl)cc1NC1=NC(=S)N(C(C)C)C12CCCCC2
InChIInChI=1S/C18H24ClN3S/c1-12(2)22-17(23)21-16(18(22)9-5-4-6-10-18)20-15-11-14(19)8-7-13(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyCDHQNSBDJPCPLW-UHFFFAOYSA-N
MW349.93 g/mol
LogP5.17
Rot. Bonds2

About 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione

4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 822500) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID822500
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(Cl)cc1NC1=NC(=S)N(C(C)C)C12CCCCC2
InChIInChI=1S/C18H24ClN3S/c1-12(2)22-17(23)21-16(18(22)9-5-4-6-10-18)20-15-11-14(19)8-7-13(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyCDHQNSBDJPCPLW-UHFFFAOYSA-N
XLogP5.17
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione (CID 822500) is 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione is Cc1ccc(Cl)cc1NC1=NC(=S)N(C(C)C)C12CCCCC2.
What is the InChIKey of 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is CDHQNSBDJPCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-12(2)22-17(23)21-16(18(22)9-5-4-6-10-18)20-15-11-14(19)8-7-13(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21,23).
What are the key properties of 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 349.93 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylanilino)-1-propan-2-yl-1,3-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 822500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).