4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate

C18H24N4O2S — CID 175435262

IUPAC4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate
SMILESCCCCc1nc2cnc3cc(C)sc3c2n1CCCCOC(N)=O
InChIInChI=1S/C18H24N4O2S/c1-3-4-7-15-21-14-11-20-13-10-12(2)25-17(13)16(14)22(15)8-5-6-9-24-18(19)23/h10-11H,3-9H2,1-2H3,(H2,19,23)
InChIKeySXSAGZCEFHPHDW-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.17
Rot. Bonds8

About 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate

4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate (PubChem CID 175435262) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate.

Molecular Properties

Compound Name4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate
PubChem CID175435262
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate
SMILESCCCCc1nc2cnc3cc(C)sc3c2n1CCCCOC(N)=O
InChIInChI=1S/C18H24N4O2S/c1-3-4-7-15-21-14-11-20-13-10-12(2)25-17(13)16(14)22(15)8-5-6-9-24-18(19)23/h10-11H,3-9H2,1-2H3,(H2,19,23)
InChIKeySXSAGZCEFHPHDW-UHFFFAOYSA-N
XLogP4.17
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate with MolForge

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Related Compounds

4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 168966259
2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175591193
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ethyl 6-(2-propylimidazo[4,5-c]quinolin-1-yl)hexanoate
CID 57447018
2-butyl-1-(4-chlorobutyl)imidazo[4,5-c][1,5]naphthyridine
CID 174513407
tert-butyl N-[2-(2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172746
2-butyl-1-(5-butylsulfonylpentyl)-7-methylimidazo[4,5-c]pyridine
CID 141082451
2-butyl-7-methyl-1-(5-methylsulfonylpentyl)imidazo[4,5-c]pyridine
CID 141082506
3-(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)propan-1-amine
CID 82061543
2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl carbamate
CID 83205092
4-(7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butylcarbamic acid
CID 68822265
2-butyl-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinoline
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Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate?
The IUPAC name of 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate (CID 175435262) is 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate.
What is the SMILES notation for 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate?
The canonical SMILES for 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate is CCCCc1nc2cnc3cc(C)sc3c2n1CCCCOC(N)=O.
What is the InChIKey of 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate?
The InChIKey is SXSAGZCEFHPHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-4-7-15-21-14-11-20-13-10-12(2)25-17(13)16(14)22(15)8-5-6-9-24-18(19)23/h10-11H,3-9H2,1-2H3,(H2,19,23).
What are the key properties of 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate?
4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate has a molecular weight of 360.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)butyl carbamate is sourced from PubChem (CID 175435262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).