[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol

C27H44N4S — CID 143348253

IUPAC[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol
SMILESC=C1CC2/C=C/CC/C=C(\NC(CS)C(=C)N[C@H](C(C)C)C(=C)NC(C)C(=C)C2)[C@@H](C)N1
InChIInChI=1S/C27H44N4S/c1-17(2)27-23(8)29-20(5)18(3)14-24-12-10-9-11-13-25(21(6)28-19(4)15-24)31-26(16-32)22(7)30-27/h10,12-13,17,20-21,24,26-32H,3-4,7-9,11,14-16H2,1-2,5-6H3/b12-10+,25-13-/t20?,21-,24?,26?,27-/m1/s1
InChIKeyJQBQUKLTUXXURO-GGQOFWSISA-N
MW456.74 g/mol
LogP5.19
Rot. Bonds2

About [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol

[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol (PubChem CID 143348253) has the molecular formula C27H44N4S and a molecular weight of 456.74 g/mol. Its IUPAC name is [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol.

Molecular Properties

Compound Name[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol
PubChem CID143348253
Molecular FormulaC27H44N4S
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC Name[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol
SMILESC=C1CC2/C=C/CC/C=C(\NC(CS)C(=C)N[C@H](C(C)C)C(=C)NC(C)C(=C)C2)[C@@H](C)N1
InChIInChI=1S/C27H44N4S/c1-17(2)27-23(8)29-20(5)18(3)14-24-12-10-9-11-13-25(21(6)28-19(4)15-24)31-26(16-32)22(7)30-27/h10,12-13,17,20-21,24,26-32H,3-4,7-9,11,14-16H2,1-2,5-6H3/b12-10+,25-13-/t20?,21-,24?,26?,27-/m1/s1
InChIKeyJQBQUKLTUXXURO-GGQOFWSISA-N
XLogP5.19
TPSA48.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol?
The IUPAC name of [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol (CID 143348253) is [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol.
What is the SMILES notation for [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol?
The canonical SMILES for [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol is C=C1CC2/C=C/CC/C=C(\NC(CS)C(=C)N[C@H](C(C)C)C(=C)NC(C)C(=C)C2)[C@@H](C)N1.
What is the InChIKey of [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol?
The InChIKey is JQBQUKLTUXXURO-GGQOFWSISA-N. The full InChI is InChI=1S/C27H44N4S/c1-17(2)27-23(8)29-20(5)18(3)14-24-12-10-9-11-13-25(21(6)28-19(4)15-24)31-26(16-32)22(7)30-27/h10,12-13,17,20-21,24,26-32H,3-4,7-9,11,14-16H2,1-2,5-6H3/b12-10+,25-13-/t20?,21-,24?,26?,27-/m1/s1.
What are the key properties of [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol?
[(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol has a molecular weight of 456.74 g/mol, XLogP of 5.19, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,6R,13E,18R)-9,18-dimethyl-4,7,10,20-tetramethylidene-6-propan-2-yl-2,5,8,19-tetrazabicyclo[10.5.4]henicosa-1(17),13-dien-3-yl]methanethiol is sourced from PubChem (CID 143348253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).